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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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/8-VP3-O-d3c0fc99/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/8-VP3-O-d3c0fc99/inputs/seq.fa: 1 curr_seq: _ACCUUAACAAAUGGGUCUACUCAUA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: ACCUUAACAAAUGGGUCUACUCAUA 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 25 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: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 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: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -93.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.361335 (E_RNA) where: Base-Base interactions energy: -0.409 where: short stacking energy: -0.409 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -153.611980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.611980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.611980 (E_RNA) where: Base-Base interactions energy: -68.476 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.001 local terms energy: -85.135184 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -127.164753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.164753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.164753 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -54.965 Base-Backbone interact. energy: -0.105 local terms energy: -70.733974 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -9.422 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -138.710236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.710236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.710236 (E_RNA) where: Base-Base interactions energy: -76.891 where: short stacking energy: -43.559 Base-Backbone interact. energy: -2.052 local terms energy: -59.766798 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -13.473 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -119.575864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.575864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.575864 (E_RNA) where: Base-Base interactions energy: -51.574 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.104 local terms energy: -67.898024 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -134.958871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.958871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.958871 (E_RNA) where: Base-Base interactions energy: -65.849 where: short stacking energy: -51.320 Base-Backbone interact. energy: -0.224 local terms energy: -68.886086 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -122.489104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.489104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.489104 (E_RNA) where: Base-Base interactions energy: -45.603 where: short stacking energy: -44.620 Base-Backbone interact. energy: -0.002 local terms energy: -76.884093 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -105.638487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638487 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -45.079 Base-Backbone interact. energy: -0.002 local terms energy: -60.556927 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -107.862437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.862437 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -44.990 Base-Backbone interact. energy: 0.139 local terms energy: -63.011781 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -94.868070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.868070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.868070 (E_RNA) where: Base-Base interactions energy: -2.719 where: short stacking energy: -2.719 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -94.867973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.867973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.867973 (E_RNA) where: Base-Base interactions energy: -2.719 where: short stacking energy: -2.719 Base-Backbone interact. energy: -0.000 local terms energy: -92.148667 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -20.838 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -164.214131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.214131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.214131 (E_RNA) where: Base-Base interactions energy: -71.545 where: short stacking energy: -68.442 Base-Backbone interact. energy: -0.840 local terms energy: -91.828913 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -138.036666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.036666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.036666 (E_RNA) where: Base-Base interactions energy: -56.031 where: short stacking energy: -55.779 Base-Backbone interact. energy: -0.020 local terms energy: -81.985898 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -14.749 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -162.979957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.979957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.979957 (E_RNA) where: Base-Base interactions energy: -84.406 where: short stacking energy: -57.346 Base-Backbone interact. energy: -0.113 local terms energy: -78.461177 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -142.003991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.003991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.003991 (E_RNA) where: Base-Base interactions energy: -68.750 where: short stacking energy: -42.599 Base-Backbone interact. energy: -0.326 local terms energy: -72.928305 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -129.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.609820 (E_RNA) where: Base-Base interactions energy: -64.028 where: short stacking energy: -43.781 Base-Backbone interact. energy: -0.245 local terms energy: -65.336650 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.189408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.189408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.189408 (E_RNA) where: Base-Base interactions energy: -45.049 where: short stacking energy: -41.999 Base-Backbone interact. energy: 0.028 local terms energy: -55.168145 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -7.089 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -4.538 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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -103.997750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997750 (E_RNA) where: Base-Base interactions energy: -44.797 where: short stacking energy: -42.995 Base-Backbone interact. energy: -0.171 local terms energy: -59.029206 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -104.869149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.869149 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -34.283 Base-Backbone interact. energy: -0.195 local terms energy: -60.024532 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -0.816 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -106.784303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784303 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -46.220 Base-Backbone interact. energy: -0.060 local terms energy: -59.760702 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -96.491549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.491549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.491549 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.116 local terms energy: -53.491961 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -160.992506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.992506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.992506 (E_RNA) where: Base-Base interactions energy: -79.541 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.142 local terms energy: -81.309818 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -12.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -149.317644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.317644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.317644 (E_RNA) where: Base-Base interactions energy: -62.523 where: short stacking energy: -62.523 Base-Backbone interact. energy: -0.076 local terms energy: -86.718218 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -146.472413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.472413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.472413 (E_RNA) where: Base-Base interactions energy: -73.878 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.356 local terms energy: -72.238128 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -151.437512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.437512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.437512 (E_RNA) where: Base-Base interactions energy: -88.792 where: short stacking energy: -45.668 Base-Backbone interact. energy: -0.190 local terms energy: -62.454704 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -146.321573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.321573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.321573 (E_RNA) where: Base-Base interactions energy: -80.766 where: short stacking energy: -44.095 Base-Backbone interact. energy: 0.599 local terms energy: -66.154586 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -158.239615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.239615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.239615 (E_RNA) where: Base-Base interactions energy: -95.214 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.076 local terms energy: -62.949161 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -11.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -114.529563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.529563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.529563 (E_RNA) where: Base-Base interactions energy: -48.016 where: short stacking energy: -32.284 Base-Backbone interact. energy: -0.351 local terms energy: -66.162388 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -3.091 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -98.151766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.151766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.151766 (E_RNA) where: Base-Base interactions energy: -43.098 where: short stacking energy: -16.033 Base-Backbone interact. energy: -0.429 local terms energy: -54.624664 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: 3.400 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -87.554602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.554602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.554602 (E_RNA) where: Base-Base interactions energy: -16.915 where: short stacking energy: -16.767 Base-Backbone interact. energy: -0.250 local terms energy: -70.389936 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -7.469 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -87.431272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.431272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.431272 (E_RNA) where: Base-Base interactions energy: -28.981 where: short stacking energy: -22.688 Base-Backbone interact. energy: 1.176 local terms energy: -59.626243 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -155.565633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.565633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.565633 (E_RNA) where: Base-Base interactions energy: -77.949 where: short stacking energy: -55.917 Base-Backbone interact. energy: -0.061 local terms energy: -77.555679 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -164.558501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.558501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.558501 (E_RNA) where: Base-Base interactions energy: -93.469 where: short stacking energy: -46.095 Base-Backbone interact. energy: -0.404 local terms energy: -70.685308 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -13.244 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: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -149.025058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.025058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.025058 (E_RNA) where: Base-Base interactions energy: -73.612 where: short stacking energy: -51.319 Base-Backbone interact. energy: -0.985 local terms energy: -74.427783 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -149.765514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.765514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.765514 (E_RNA) where: Base-Base interactions energy: -80.646 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.454 local terms energy: -68.664824 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -148.090966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.090966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.090966 (E_RNA) where: Base-Base interactions energy: -77.920 where: short stacking energy: -35.007 Base-Backbone interact. energy: -0.140 local terms energy: -70.031673 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -5.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -192.884690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.884690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.884690 (E_RNA) where: Base-Base interactions energy: -119.119 where: short stacking energy: -60.660 Base-Backbone interact. energy: -0.926 local terms energy: -72.839053 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.458 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -102.226653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.226653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.226653 (E_RNA) where: Base-Base interactions energy: -43.881 where: short stacking energy: -23.241 Base-Backbone interact. energy: -0.928 local terms energy: -57.417107 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -106.786223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.786223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.786223 (E_RNA) where: Base-Base interactions energy: -36.711 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.539 local terms energy: -69.536650 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -88.526025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.526025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.526025 (E_RNA) where: Base-Base interactions energy: -38.185 where: short stacking energy: -24.801 Base-Backbone interact. energy: 1.177 local terms energy: -51.517667 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -9.627 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -3.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -91.012463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.012463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.012463 (E_RNA) where: Base-Base interactions energy: -33.702 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.170 local terms energy: -57.140412 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -11.934 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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -181.005251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.005251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.005251 (E_RNA) where: Base-Base interactions energy: -98.661 where: short stacking energy: -52.887 Base-Backbone interact. energy: 0.085 local terms energy: -82.429060 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -13.508 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: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -140.409906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.409906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.409906 (E_RNA) where: Base-Base interactions energy: -62.367 where: short stacking energy: -57.542 Base-Backbone interact. energy: -0.123 local terms energy: -77.919956 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -14.305 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: 2 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -206.939470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.939470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.939470 (E_RNA) where: Base-Base interactions energy: -128.008 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.227 local terms energy: -78.704719 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -150.032965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.032965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.032965 (E_RNA) where: Base-Base interactions energy: -77.177 where: short stacking energy: -53.124 Base-Backbone interact. energy: -0.023 local terms energy: -72.833100 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -12.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -223.044285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.044285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.044285 (E_RNA) where: Base-Base interactions energy: -137.640 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.007 local terms energy: -85.397946 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -20.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -164.886657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.886657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.886657 (E_RNA) where: Base-Base interactions energy: -97.549 where: short stacking energy: -44.111 Base-Backbone interact. energy: -0.479 local terms energy: -66.858334 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -7.886 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -8.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -103.470336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.470336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.470336 (E_RNA) where: Base-Base interactions energy: -50.056 where: short stacking energy: -34.495 Base-Backbone interact. energy: -0.018 local terms energy: -53.396113 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -107.898131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.898131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.898131 (E_RNA) where: Base-Base interactions energy: -42.452 where: short stacking energy: -38.961 Base-Backbone interact. energy: -0.429 local terms energy: -65.017281 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -9.708 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -95.942384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.942384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.942384 (E_RNA) where: Base-Base interactions energy: -35.074 where: short stacking energy: -17.590 Base-Backbone interact. energy: -1.790 local terms energy: -59.078494 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -86.771091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.771091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.771091 (E_RNA) where: Base-Base interactions energy: -31.050 where: short stacking energy: -29.904 Base-Backbone interact. energy: 1.821 local terms energy: -57.543027 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -9.328 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -7.678 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -188.142431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.142431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.142431 (E_RNA) where: Base-Base interactions energy: -108.721 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.579 local terms energy: -78.842568 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -15.095 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: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -225.699635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.699635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.699635 (E_RNA) where: Base-Base interactions energy: -143.895 where: short stacking energy: -75.519 Base-Backbone interact. energy: -0.000 local terms energy: -81.804652 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -22.310 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -141.297760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.297760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.297760 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -56.487 Base-Backbone interact. energy: -0.011 local terms energy: -84.799637 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -18.765 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -211.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.801736 (E_RNA) where: Base-Base interactions energy: -129.822 where: short stacking energy: -71.013 Base-Backbone interact. energy: -0.269 local terms energy: -81.710481 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -138.075831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.075831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.075831 (E_RNA) where: Base-Base interactions energy: -66.583 where: short stacking energy: -32.040 Base-Backbone interact. energy: -0.432 local terms energy: -71.061114 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -154.084857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.084857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.084857 (E_RNA) where: Base-Base interactions energy: -89.405 where: short stacking energy: -44.500 Base-Backbone interact. energy: 0.838 local terms energy: -65.517835 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -6.785 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: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -93.122872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.122872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.122872 (E_RNA) where: Base-Base interactions energy: -26.406 where: short stacking energy: -26.268 Base-Backbone interact. energy: -0.380 local terms energy: -66.336356 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -88.776171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.776171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.776171 (E_RNA) where: Base-Base interactions energy: -38.318 where: short stacking energy: -29.842 Base-Backbone interact. energy: 0.476 local terms energy: -50.934454 where: bonds (distance) C4'-P energy: -10.371 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -0.316 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: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -96.176661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176661 (E_RNA) where: Base-Base interactions energy: -42.066 where: short stacking energy: -34.424 Base-Backbone interact. energy: -0.109 local terms energy: -54.001235 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -2.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -96.513163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.513163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.513163 (E_RNA) where: Base-Base interactions energy: -43.758 where: short stacking energy: -27.977 Base-Backbone interact. energy: -0.219 local terms energy: -52.536073 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: 0.077 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: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -234.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.690699 (E_RNA) where: Base-Base interactions energy: -150.431 where: short stacking energy: -68.459 Base-Backbone interact. energy: -0.928 local terms energy: -83.332107 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -173.079439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.079439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.079439 (E_RNA) where: Base-Base interactions energy: -114.068 where: short stacking energy: -44.609 Base-Backbone interact. energy: 0.075 local terms energy: -59.087187 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -12.043 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -214.965255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.965255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.965255 (E_RNA) where: Base-Base interactions energy: -128.634 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.464 local terms energy: -85.866965 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -150.913584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.913584 (E_RNA) where: Base-Base interactions energy: -85.777 where: short stacking energy: -53.963 Base-Backbone interact. energy: 0.666 local terms energy: -65.802561 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -183.195525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.195525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.195525 (E_RNA) where: Base-Base interactions energy: -111.520 where: short stacking energy: -58.156 Base-Backbone interact. energy: -1.207 local terms energy: -70.468331 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -12.212 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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -123.162805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.162805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.162805 (E_RNA) where: Base-Base interactions energy: -57.229 where: short stacking energy: -40.422 Base-Backbone interact. energy: -0.250 local terms energy: -65.684161 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -97.471213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.471213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.471213 (E_RNA) where: Base-Base interactions energy: -33.595 where: short stacking energy: -32.361 Base-Backbone interact. energy: -0.245 local terms energy: -63.630876 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -8.935 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: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -107.455814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.455814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.455814 (E_RNA) where: Base-Base interactions energy: -36.500 where: short stacking energy: -34.105 Base-Backbone interact. energy: -0.085 local terms energy: -70.870899 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -91.056418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.056418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.056418 (E_RNA) where: Base-Base interactions energy: -31.070 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.190 local terms energy: -59.795993 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -7.566 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: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -88.991519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.991519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.991519 (E_RNA) where: Base-Base interactions energy: -37.595 where: short stacking energy: -29.718 Base-Backbone interact. energy: -0.344 local terms energy: -51.052049 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -233.306935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.306935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.306935 (E_RNA) where: Base-Base interactions energy: -145.869 where: short stacking energy: -62.061 Base-Backbone interact. energy: -0.467 local terms energy: -86.971132 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -231.292147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.292147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.292147 (E_RNA) where: Base-Base interactions energy: -141.174 where: short stacking energy: -74.383 Base-Backbone interact. energy: -0.745 local terms energy: -89.373221 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -146.162383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.162383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.162383 (E_RNA) where: Base-Base interactions energy: -68.976 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.120 local terms energy: -77.066602 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -175.586886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.586886 (E_RNA) where: Base-Base interactions energy: -100.039 where: short stacking energy: -44.071 Base-Backbone interact. energy: -0.185 local terms energy: -75.362910 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -141.559172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.559172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.559172 (E_RNA) where: Base-Base interactions energy: -76.867 where: short stacking energy: -48.786 Base-Backbone interact. energy: -0.454 local terms energy: -64.237805 where: bonds (distance) C4'-P energy: -8.008 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -124.217768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.217768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.217768 (E_RNA) where: Base-Base interactions energy: -59.612 where: short stacking energy: -55.650 Base-Backbone interact. energy: -0.197 local terms energy: -64.408291 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -14.002 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -119.266047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.266047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.266047 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.191 local terms energy: -75.130930 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -98.842927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.842927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.842927 (E_RNA) where: Base-Base interactions energy: -32.953 where: short stacking energy: -32.953 Base-Backbone interact. energy: -0.058 local terms energy: -65.832385 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -97.470124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.470124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.470124 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -19.410 Base-Backbone interact. energy: -0.255 local terms energy: -50.504662 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: 1.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -98.989957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.989957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.989957 (E_RNA) where: Base-Base interactions energy: -28.574 where: short stacking energy: -26.009 Base-Backbone interact. energy: -0.552 local terms energy: -69.864530 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -233.541855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.541855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.541855 (E_RNA) where: Base-Base interactions energy: -152.708 where: short stacking energy: -69.031 Base-Backbone interact. energy: -0.701 local terms energy: -80.132745 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -20.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -240.940755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.940755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.940755 (E_RNA) where: Base-Base interactions energy: -160.637 where: short stacking energy: -67.478 Base-Backbone interact. energy: -0.138 local terms energy: -80.165420 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -18.299 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -188.496863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.496863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.496863 (E_RNA) where: Base-Base interactions energy: -104.698 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.701 local terms energy: -83.097430 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -18.373 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: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -144.445077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.445077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.445077 (E_RNA) where: Base-Base interactions energy: -75.104 where: short stacking energy: -53.232 Base-Backbone interact. energy: -0.101 local terms energy: -69.240365 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -146.070608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.070608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.070608 (E_RNA) where: Base-Base interactions energy: -81.385 where: short stacking energy: -50.063 Base-Backbone interact. energy: -0.128 local terms energy: -64.556930 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -113.764970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.764970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.764970 (E_RNA) where: Base-Base interactions energy: -44.375 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.117 local terms energy: -69.273415 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -10.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -111.408341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.408341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.408341 (E_RNA) where: Base-Base interactions energy: -46.470 where: short stacking energy: -46.470 Base-Backbone interact. energy: -0.072 local terms energy: -64.866456 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -89.931903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.931903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.931903 (E_RNA) where: Base-Base interactions energy: -45.161 where: short stacking energy: -33.387 Base-Backbone interact. energy: -0.274 local terms energy: -44.496976 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -11.849 flat angles C4'-P-C4' energy: -12.376 flat angles P-C4'-P energy: -0.714 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -89.792380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.792380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.792380 (E_RNA) where: Base-Base interactions energy: -29.577 where: short stacking energy: -27.103 Base-Backbone interact. energy: -0.147 local terms energy: -60.068542 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: 0.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -85.594347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.594347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.594347 (E_RNA) where: Base-Base interactions energy: -27.312 where: short stacking energy: -20.663 Base-Backbone interact. energy: 0.589 local terms energy: -58.871296 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -223.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.942375 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -70.780 Base-Backbone interact. energy: -0.051 local terms energy: -84.225009 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -23.768 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: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -242.785660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.785660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.785660 (E_RNA) where: Base-Base interactions energy: -159.265 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.241 local terms energy: -83.280371 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -17.098 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -216.299641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.299641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.299641 (E_RNA) where: Base-Base interactions energy: -138.310 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.053 local terms energy: -77.937336 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -11.855 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: 11 Temperature: 1.050000 Total energy: -137.652226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.652226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.652226 (E_RNA) where: Base-Base interactions energy: -64.794 where: short stacking energy: -48.346 Base-Backbone interact. energy: -0.140 local terms energy: -72.717531 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -9.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -130.376268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.376268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.376268 (E_RNA) where: Base-Base interactions energy: -62.115 where: short stacking energy: -39.800 Base-Backbone interact. energy: -0.736 local terms energy: -67.525274 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -7.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -100.024305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.024305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.024305 (E_RNA) where: Base-Base interactions energy: -39.442 where: short stacking energy: -35.233 Base-Backbone interact. energy: -0.609 local terms energy: -59.973348 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -1.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -104.810641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.810641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.810641 (E_RNA) where: Base-Base interactions energy: -51.106 where: short stacking energy: -42.173 Base-Backbone interact. energy: 0.040 local terms energy: -53.744670 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -104.777067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.777067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.777067 (E_RNA) where: Base-Base interactions energy: -54.912 where: short stacking energy: -34.321 Base-Backbone interact. energy: 1.235 local terms energy: -51.099622 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -1.822 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: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -85.745699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.745699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.745699 (E_RNA) where: Base-Base interactions energy: -26.031 where: short stacking energy: -24.239 Base-Backbone interact. energy: -0.703 local terms energy: -59.012122 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.097 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -122.441585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.441585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.441585 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.507 local terms energy: -59.667038 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -11.025 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -244.219618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.219618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.219618 (E_RNA) where: Base-Base interactions energy: -154.856 where: short stacking energy: -75.865 Base-Backbone interact. energy: -0.052 local terms energy: -89.311761 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -12.246 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: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -230.530070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.530070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.530070 (E_RNA) where: Base-Base interactions energy: -148.419 where: short stacking energy: -70.860 Base-Backbone interact. energy: -0.110 local terms energy: -82.001102 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -20.589 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -212.666104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.666104 (E_RNA) where: Base-Base interactions energy: -133.804 where: short stacking energy: -60.855 Base-Backbone interact. energy: 0.049 local terms energy: -78.910536 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -169.507850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.507850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.507850 (E_RNA) where: Base-Base interactions energy: -97.349 where: short stacking energy: -53.003 Base-Backbone interact. energy: -0.121 local terms energy: -72.038115 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -175.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.711530 (E_RNA) where: Base-Base interactions energy: -95.705 where: short stacking energy: -53.148 Base-Backbone interact. energy: -0.169 local terms energy: -79.837570 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -106.109587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.109587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.109587 (E_RNA) where: Base-Base interactions energy: -34.828 where: short stacking energy: -29.619 Base-Backbone interact. energy: 1.265 local terms energy: -72.547054 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -13.950 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: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -113.638815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.638815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.638815 (E_RNA) where: Base-Base interactions energy: -50.765 where: short stacking energy: -38.582 Base-Backbone interact. energy: -0.194 local terms energy: -62.679867 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -0.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -107.880681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.880681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.880681 (E_RNA) where: Base-Base interactions energy: -48.077 where: short stacking energy: -40.470 Base-Backbone interact. energy: 1.146 local terms energy: -60.950022 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -5.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -133.310346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.310346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.310346 (E_RNA) where: Base-Base interactions energy: -77.303 where: short stacking energy: -37.202 Base-Backbone interact. energy: -1.025 local terms energy: -54.981802 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -87.867141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.867141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.867141 (E_RNA) where: Base-Base interactions energy: -29.042 where: short stacking energy: -29.042 Base-Backbone interact. energy: -0.062 local terms energy: -58.762849 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -1.342 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -257.450312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.450312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.450312 (E_RNA) where: Base-Base interactions energy: -171.475 where: short stacking energy: -77.231 Base-Backbone interact. energy: -0.698 local terms energy: -85.276516 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -21.047 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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -219.148287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.148287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.148287 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -64.483 Base-Backbone interact. energy: -0.165 local terms energy: -82.650484 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -222.473993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.473993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473993 (E_RNA) where: Base-Base interactions energy: -142.518 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.912 local terms energy: -79.043751 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -186.028309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.028309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.028309 (E_RNA) where: Base-Base interactions energy: -115.635 where: short stacking energy: -54.210 Base-Backbone interact. energy: -0.279 local terms energy: -70.114521 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -13.767 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: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -163.225215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.225215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.225215 (E_RNA) where: Base-Base interactions energy: -96.383 where: short stacking energy: -59.428 Base-Backbone interact. energy: 0.171 local terms energy: -67.012506 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -11.117 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -113.664616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.664616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.664616 (E_RNA) where: Base-Base interactions energy: -37.675 where: short stacking energy: -37.675 Base-Backbone interact. energy: -0.057 local terms energy: -75.932927 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -12.784 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: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -125.136829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.136829 (E_RNA) where: Base-Base interactions energy: -53.134 where: short stacking energy: -35.834 Base-Backbone interact. energy: -1.076 local terms energy: -70.927211 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -10.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -92.906530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.906530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.906530 (E_RNA) where: Base-Base interactions energy: -38.938 where: short stacking energy: -33.393 Base-Backbone interact. energy: 1.450 local terms energy: -55.418561 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -90.269419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.269419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.269419 (E_RNA) where: Base-Base interactions energy: -29.962 where: short stacking energy: -29.169 Base-Backbone interact. energy: -1.241 local terms energy: -59.065889 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -7.012 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -90.871045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.871045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.871045 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -37.646 Base-Backbone interact. energy: -0.024 local terms energy: -53.200435 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.179 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: 2 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -238.276266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.276266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.276266 (E_RNA) where: Base-Base interactions energy: -155.085 where: short stacking energy: -68.624 Base-Backbone interact. energy: -0.194 local terms energy: -82.997269 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -14.722 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -215.035628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.035628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.035628 (E_RNA) where: Base-Base interactions energy: -138.394 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.046 local terms energy: -76.595840 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -224.452735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.452735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.452735 (E_RNA) where: Base-Base interactions energy: -144.012 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.803 local terms energy: -79.637793 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -206.049818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.049818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.049818 (E_RNA) where: Base-Base interactions energy: -134.129 where: short stacking energy: -65.657 Base-Backbone interact. energy: -0.181 local terms energy: -71.740090 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -13.692 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -137.078426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.078426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.078426 (E_RNA) where: Base-Base interactions energy: -71.402 where: short stacking energy: -49.260 Base-Backbone interact. energy: -0.156 local terms energy: -65.520528 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -106.067468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.067468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.067468 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.164 local terms energy: -66.847641 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.358564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.358564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.358564 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.034 local terms energy: -67.475967 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -109.104637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.104637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.104637 (E_RNA) where: Base-Base interactions energy: -58.267 where: short stacking energy: -26.835 Base-Backbone interact. energy: -1.479 local terms energy: -49.358563 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -11.077 flat angles P-C4'-P energy: -10.269 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: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -95.147398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.147398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.147398 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -33.014 Base-Backbone interact. energy: 0.555 local terms energy: -61.020776 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -90.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.111565 (E_RNA) where: Base-Base interactions energy: -37.062 where: short stacking energy: -37.265 Base-Backbone interact. energy: -0.073 local terms energy: -52.976117 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -6.086 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -227.455981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455981 (E_RNA) where: Base-Base interactions energy: -142.944 where: short stacking energy: -53.167 Base-Backbone interact. energy: -0.327 local terms energy: -84.184574 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -224.720250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.720250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.720250 (E_RNA) where: Base-Base interactions energy: -141.559 where: short stacking energy: -71.091 Base-Backbone interact. energy: -0.062 local terms energy: -83.098809 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -21.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -209.673220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.673220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.673220 (E_RNA) where: Base-Base interactions energy: -129.374 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.326 local terms energy: -79.972509 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -16.355 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: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -212.304001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.304001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.304001 (E_RNA) where: Base-Base interactions energy: -136.268 where: short stacking energy: -62.044 Base-Backbone interact. energy: 0.881 local terms energy: -76.917149 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -21.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -145.611520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.611520 (E_RNA) where: Base-Base interactions energy: -70.251 where: short stacking energy: -57.376 Base-Backbone interact. energy: 0.600 local terms energy: -75.960407 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -107.785781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785781 (E_RNA) where: Base-Base interactions energy: -48.816 where: short stacking energy: -40.833 Base-Backbone interact. energy: -0.107 local terms energy: -58.862635 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -119.635102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.635102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.635102 (E_RNA) where: Base-Base interactions energy: -58.454 where: short stacking energy: -44.968 Base-Backbone interact. energy: -0.300 local terms energy: -60.881252 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -10.527 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -95.076899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.076899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.076899 (E_RNA) where: Base-Base interactions energy: -42.432 where: short stacking energy: -42.432 Base-Backbone interact. energy: -0.280 local terms energy: -52.364529 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -93.861991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.861991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.861991 (E_RNA) where: Base-Base interactions energy: -29.132 where: short stacking energy: -25.033 Base-Backbone interact. energy: -0.114 local terms energy: -64.615374 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -0.664 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: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -89.898702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.898702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.898702 (E_RNA) where: Base-Base interactions energy: -34.760 where: short stacking energy: -34.054 Base-Backbone interact. energy: -0.155 local terms energy: -54.983659 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -232.022301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.022301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.022301 (E_RNA) where: Base-Base interactions energy: -141.427 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.683 local terms energy: -89.911865 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -19.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -232.845500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.845500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.845500 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -72.098 Base-Backbone interact. energy: -1.416 local terms energy: -88.289981 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -21.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -224.055814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.055814 (E_RNA) where: Base-Base interactions energy: -153.390 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.255 local terms energy: -70.410906 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -5.703 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -198.780150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.780150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.780150 (E_RNA) where: Base-Base interactions energy: -117.925 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.164 local terms energy: -80.691870 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -133.706879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.706879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.706879 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.003 local terms energy: -72.753185 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -102.899978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.899978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.899978 (E_RNA) where: Base-Base interactions energy: -35.869 where: short stacking energy: -35.869 Base-Backbone interact. energy: 0.412 local terms energy: -67.442820 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -115.948973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.948973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.948973 (E_RNA) where: Base-Base interactions energy: -51.873 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.164 local terms energy: -63.912101 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -89.316617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.316617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.316617 (E_RNA) where: Base-Base interactions energy: -36.439 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.432 local terms energy: -52.445899 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: 0.702 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: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -84.624826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.624826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.624826 (E_RNA) where: Base-Base interactions energy: -23.062 where: short stacking energy: -23.062 Base-Backbone interact. energy: -0.107 local terms energy: -61.455898 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -86.365866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.365866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.365866 (E_RNA) where: Base-Base interactions energy: -23.961 where: short stacking energy: -23.808 Base-Backbone interact. energy: -0.124 local terms energy: -62.280714 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -230.610007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610007 (E_RNA) where: Base-Base interactions energy: -148.619 where: short stacking energy: -83.208 Base-Backbone interact. energy: -1.039 local terms energy: -80.952086 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -12.765 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -225.263982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.263982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.263982 (E_RNA) where: Base-Base interactions energy: -136.490 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.244 local terms energy: -88.529880 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -211.669829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.669829 (E_RNA) where: Base-Base interactions energy: -131.169 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.637 local terms energy: -79.863661 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -15.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -206.881438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881438 (E_RNA) where: Base-Base interactions energy: -127.029 where: short stacking energy: -64.765 Base-Backbone interact. energy: -0.079 local terms energy: -79.773711 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -130.405471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.405471 (E_RNA) where: Base-Base interactions energy: -63.154 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.450 local terms energy: -66.802148 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -2.681 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -122.832837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.832837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.832837 (E_RNA) where: Base-Base interactions energy: -62.739 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.157 local terms energy: -59.937109 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -11.073 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -6.179 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: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -104.885951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.885951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.885951 (E_RNA) where: Base-Base interactions energy: -45.884 where: short stacking energy: -45.884 Base-Backbone interact. energy: -0.092 local terms energy: -58.909231 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -12.088 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: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -92.269690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.269690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.269690 (E_RNA) where: Base-Base interactions energy: -30.621 where: short stacking energy: -26.850 Base-Backbone interact. energy: -0.549 local terms energy: -61.099237 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -90.060298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.060298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.060298 (E_RNA) where: Base-Base interactions energy: -31.503 where: short stacking energy: -31.503 Base-Backbone interact. energy: -0.699 local terms energy: -57.859064 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -94.316463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.316463 (E_RNA) where: Base-Base interactions energy: -38.501 where: short stacking energy: -22.630 Base-Backbone interact. energy: -0.104 local terms energy: -55.711775 where: bonds (distance) C4'-P energy: -11.525 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -8.896 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: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -227.584371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.584371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.584371 (E_RNA) where: Base-Base interactions energy: -138.444 where: short stacking energy: -71.010 Base-Backbone interact. energy: -1.138 local terms energy: -88.002981 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -225.415711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.415711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.415711 (E_RNA) where: Base-Base interactions energy: -140.547 where: short stacking energy: -75.620 Base-Backbone interact. energy: 2.308 local terms energy: -87.176224 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -21.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -208.269283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.269283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.269283 (E_RNA) where: Base-Base interactions energy: -126.588 where: short stacking energy: -67.403 Base-Backbone interact. energy: -0.023 local terms energy: -81.658512 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -201.212139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.212139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.212139 (E_RNA) where: Base-Base interactions energy: -127.661 where: short stacking energy: -68.040 Base-Backbone interact. energy: -0.225 local terms energy: -73.325490 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -13.217 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -158.457517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.457517 (E_RNA) where: Base-Base interactions energy: -83.799 where: short stacking energy: -51.363 Base-Backbone interact. energy: -0.063 local terms energy: -74.595845 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -11.184 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: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -117.896115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.896115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.896115 (E_RNA) where: Base-Base interactions energy: -57.802 where: short stacking energy: -42.508 Base-Backbone interact. energy: -0.201 local terms energy: -59.893264 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -101.938534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.938534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.938534 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -45.062 Base-Backbone interact. energy: -0.021 local terms energy: -56.254355 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -2.291 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -95.029592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.029592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.029592 (E_RNA) where: Base-Base interactions energy: -35.546 where: short stacking energy: -28.095 Base-Backbone interact. energy: 0.285 local terms energy: -59.768528 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -91.465401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.465401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.465401 (E_RNA) where: Base-Base interactions energy: -31.156 where: short stacking energy: -26.572 Base-Backbone interact. energy: -0.742 local terms energy: -59.567776 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -94.325404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.325404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.325404 (E_RNA) where: Base-Base interactions energy: -32.512 where: short stacking energy: -32.048 Base-Backbone interact. energy: -0.148 local terms energy: -61.664798 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -229.988503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.988503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.988503 (E_RNA) where: Base-Base interactions energy: -150.755 where: short stacking energy: -67.525 Base-Backbone interact. energy: -0.070 local terms energy: -79.162923 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -15.623 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: 19 Temperature: 0.950000 Total energy: -221.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.675782 (E_RNA) where: Base-Base interactions energy: -138.385 where: short stacking energy: -77.746 Base-Backbone interact. energy: -0.500 local terms energy: -82.790813 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -214.701117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.701117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.701117 (E_RNA) where: Base-Base interactions energy: -134.944 where: short stacking energy: -62.183 Base-Backbone interact. energy: -0.149 local terms energy: -79.607714 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -18.765 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: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -203.232474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.232474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.232474 (E_RNA) where: Base-Base interactions energy: -131.845 where: short stacking energy: -67.256 Base-Backbone interact. energy: -0.028 local terms energy: -71.359161 where: bonds (distance) C4'-P energy: -8.592 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -137.550625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.550625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.550625 (E_RNA) where: Base-Base interactions energy: -70.485 where: short stacking energy: -54.783 Base-Backbone interact. energy: -0.016 local terms energy: -67.049766 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -7.128 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: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -99.478873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.478873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.478873 (E_RNA) where: Base-Base interactions energy: -39.527 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.490 local terms energy: -59.461969 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -111.548619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.548619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.548619 (E_RNA) where: Base-Base interactions energy: -42.100 where: short stacking energy: -42.100 Base-Backbone interact. energy: -0.032 local terms energy: -69.416040 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -13.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -99.106494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.106494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106494 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -30.340 Base-Backbone interact. energy: -1.391 local terms energy: -54.514972 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -9.169 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -0.341 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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -115.492418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.492418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.492418 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -37.197 Base-Backbone interact. energy: -0.141 local terms energy: -57.853978 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -8.768 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: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -83.326312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.326312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.326312 (E_RNA) where: Base-Base interactions energy: -28.187 where: short stacking energy: -28.187 Base-Backbone interact. energy: -0.169 local terms energy: -54.969888 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.680 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: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -224.268641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.268641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.268641 (E_RNA) where: Base-Base interactions energy: -150.625 where: short stacking energy: -58.231 Base-Backbone interact. energy: -0.952 local terms energy: -72.691830 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -13.754 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -236.658702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.658702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.658702 (E_RNA) where: Base-Base interactions energy: -154.942 where: short stacking energy: -62.063 Base-Backbone interact. energy: -1.014 local terms energy: -80.703534 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -219.387721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.387721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387721 (E_RNA) where: Base-Base interactions energy: -140.035 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.003 local terms energy: -79.349955 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.832 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -14.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -200.501508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.501508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.501508 (E_RNA) where: Base-Base interactions energy: -122.499 where: short stacking energy: -66.930 Base-Backbone interact. energy: -0.082 local terms energy: -77.920391 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -113.556638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.556638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.556638 (E_RNA) where: Base-Base interactions energy: -39.576 where: short stacking energy: -39.576 Base-Backbone interact. energy: -0.081 local terms energy: -73.899813 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -116.335746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.335746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.335746 (E_RNA) where: Base-Base interactions energy: -55.792 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.081 local terms energy: -60.463606 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: 4.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -102.541087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.541087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.541087 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -34.428 Base-Backbone interact. energy: -0.073 local terms energy: -60.166619 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -124.313757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.313757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.313757 (E_RNA) where: Base-Base interactions energy: -57.659 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.334 local terms energy: -66.320447 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -4.381 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: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -84.907825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.907825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.907825 (E_RNA) where: Base-Base interactions energy: -27.922 where: short stacking energy: -22.668 Base-Backbone interact. energy: -0.024 local terms energy: -56.961415 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: 3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -89.349902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.349902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.349902 (E_RNA) where: Base-Base interactions energy: -38.377 where: short stacking energy: -36.571 Base-Backbone interact. energy: -0.872 local terms energy: -50.101034 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -0.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -235.889815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.889815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.889815 (E_RNA) where: Base-Base interactions energy: -156.129 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.090 local terms energy: -79.671105 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -18.012 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -234.041711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.041711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.041711 (E_RNA) where: Base-Base interactions energy: -155.072 where: short stacking energy: -67.250 Base-Backbone interact. energy: -0.272 local terms energy: -78.697277 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -207.929939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.929939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.929939 (E_RNA) where: Base-Base interactions energy: -132.963 where: short stacking energy: -65.927 Base-Backbone interact. energy: -0.754 local terms energy: -74.213514 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -15.751 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -216.544623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.544623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.544623 (E_RNA) where: Base-Base interactions energy: -142.892 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.021 local terms energy: -73.630948 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -16.808 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -114.714147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.714147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.714147 (E_RNA) where: Base-Base interactions energy: -46.443 where: short stacking energy: -41.927 Base-Backbone interact. energy: -0.040 local terms energy: -68.230790 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -10.840 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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -106.494670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.494670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.494670 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -38.735 Base-Backbone interact. energy: -0.116 local terms energy: -61.995028 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -110.080180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080180 (E_RNA) where: Base-Base interactions energy: -56.309 where: short stacking energy: -37.710 Base-Backbone interact. energy: -0.154 local terms energy: -53.617586 where: bonds (distance) C4'-P energy: -12.943 bonds (distance) P-C4' energy: -12.896 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -94.717587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.717587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.717587 (E_RNA) where: Base-Base interactions energy: -34.687 where: short stacking energy: -26.146 Base-Backbone interact. energy: -0.400 local terms energy: -59.629926 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -93.754009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.754009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.754009 (E_RNA) where: Base-Base interactions energy: -30.750 where: short stacking energy: -30.750 Base-Backbone interact. energy: -0.118 local terms energy: -62.885665 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -89.731602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.731602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.731602 (E_RNA) where: Base-Base interactions energy: -37.272 where: short stacking energy: -34.199 Base-Backbone interact. energy: 0.230 local terms energy: -52.689076 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -233.482728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.482728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.482728 (E_RNA) where: Base-Base interactions energy: -152.236 where: short stacking energy: -80.914 Base-Backbone interact. energy: -0.114 local terms energy: -81.132590 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -230.739523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.739523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.739523 (E_RNA) where: Base-Base interactions energy: -150.769 where: short stacking energy: -59.985 Base-Backbone interact. energy: -0.103 local terms energy: -79.867396 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -17.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -212.246447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.246447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.246447 (E_RNA) where: Base-Base interactions energy: -130.565 where: short stacking energy: -61.459 Base-Backbone interact. energy: -0.593 local terms energy: -81.088299 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -15.727 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -192.466171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.466171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.466171 (E_RNA) where: Base-Base interactions energy: -111.601 where: short stacking energy: -55.092 Base-Backbone interact. energy: -1.152 local terms energy: -79.712498 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -7.819 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -124.802619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.802619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.802619 (E_RNA) where: Base-Base interactions energy: -52.223 where: short stacking energy: -39.271 Base-Backbone interact. energy: -0.322 local terms energy: -72.257646 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.469 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: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -113.135270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.135270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.135270 (E_RNA) where: Base-Base interactions energy: -47.794 where: short stacking energy: -47.794 Base-Backbone interact. energy: -0.225 local terms energy: -65.116406 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -139.020252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.020252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.020252 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -36.370 Base-Backbone interact. energy: -0.595 local terms energy: -69.491768 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -7.856 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: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -98.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.902466 (E_RNA) where: Base-Base interactions energy: -48.547 where: short stacking energy: -34.712 Base-Backbone interact. energy: -0.636 local terms energy: -49.719913 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -8.528 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -102.772729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.772729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.772729 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -34.216 Base-Backbone interact. energy: -0.024 local terms energy: -59.240909 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -2.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -85.534144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.534144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.534144 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -25.144 Base-Backbone interact. energy: 0.327 local terms energy: -48.975398 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -239.066015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.066015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.066015 (E_RNA) where: Base-Base interactions energy: -152.151 where: short stacking energy: -75.879 Base-Backbone interact. energy: -0.004 local terms energy: -86.910498 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -17.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -229.229888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.229888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.229888 (E_RNA) where: Base-Base interactions energy: -146.206 where: short stacking energy: -63.309 Base-Backbone interact. energy: -0.264 local terms energy: -82.759590 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -15.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -213.771035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.771035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.771035 (E_RNA) where: Base-Base interactions energy: -132.080 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.306 local terms energy: -81.385107 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -204.759154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.759154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.759154 (E_RNA) where: Base-Base interactions energy: -128.560 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.083 local terms energy: -76.116653 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -131.788323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.788323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.788323 (E_RNA) where: Base-Base interactions energy: -69.070 where: short stacking energy: -47.537 Base-Backbone interact. energy: 1.629 local terms energy: -64.347659 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -10.728 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: 23 Temperature: 1.150000 Total energy: -132.142213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.142213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.142213 (E_RNA) where: Base-Base interactions energy: -69.513 where: short stacking energy: -46.385 Base-Backbone interact. energy: -0.206 local terms energy: -62.423348 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -92.519552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.519552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.519552 (E_RNA) where: Base-Base interactions energy: -32.745 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.409 local terms energy: -59.366259 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -13.243 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -1.667 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: 23 Temperature: 1.250000 Total energy: -103.182125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.182125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.182125 (E_RNA) where: Base-Base interactions energy: -47.955 where: short stacking energy: -27.700 Base-Backbone interact. energy: 1.303 local terms energy: -56.530024 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -91.110658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.110658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.110658 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -21.803 Base-Backbone interact. energy: 0.237 local terms energy: -53.590794 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -0.221 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -96.783395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.783395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783395 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -41.633 Base-Backbone interact. energy: -0.194 local terms energy: -54.343730 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -227.062902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.062902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.062902 (E_RNA) where: Base-Base interactions energy: -136.633 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.005 local terms energy: -90.424547 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -210.636215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.636215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.636215 (E_RNA) where: Base-Base interactions energy: -134.232 where: short stacking energy: -69.039 Base-Backbone interact. energy: -0.092 local terms energy: -76.312322 where: bonds (distance) C4'-P energy: -13.281 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -219.158929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.158929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.158929 (E_RNA) where: Base-Base interactions energy: -137.130 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.249 local terms energy: -81.779219 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -220.139656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.139656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.139656 (E_RNA) where: Base-Base interactions energy: -141.647 where: short stacking energy: -63.676 Base-Backbone interact. energy: -0.350 local terms energy: -78.143486 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -135.658172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.658172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.658172 (E_RNA) where: Base-Base interactions energy: -70.644 where: short stacking energy: -47.053 Base-Backbone interact. energy: 0.827 local terms energy: -65.840821 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -11.521 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -7.575 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -128.894980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.894980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.894980 (E_RNA) where: Base-Base interactions energy: -64.527 where: short stacking energy: -32.344 Base-Backbone interact. energy: 0.194 local terms energy: -64.561187 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -119.227139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.227139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.227139 (E_RNA) where: Base-Base interactions energy: -58.732 where: short stacking energy: -33.531 Base-Backbone interact. energy: -0.157 local terms energy: -60.338292 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.558 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -96.772209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.772209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.772209 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.495 local terms energy: -53.181927 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -2.268 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -91.523874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.523874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.523874 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -29.577 Base-Backbone interact. energy: -0.218 local terms energy: -50.447151 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -85.301699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.301699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.301699 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -20.470 Base-Backbone interact. energy: 0.168 local terms energy: -55.972790 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: 3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -231.895072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.895072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.895072 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -77.087 Base-Backbone interact. energy: -0.024 local terms energy: -93.081043 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -222.266095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.266095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.266095 (E_RNA) where: Base-Base interactions energy: -132.967 where: short stacking energy: -70.968 Base-Backbone interact. energy: -0.398 local terms energy: -88.901780 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -209.672800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.672800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.672800 (E_RNA) where: Base-Base interactions energy: -128.575 where: short stacking energy: -68.393 Base-Backbone interact. energy: -0.026 local terms energy: -81.071663 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -16.702 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: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -220.138151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.138151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.138151 (E_RNA) where: Base-Base interactions energy: -130.375 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.136 local terms energy: -89.626629 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -127.265636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.265636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.265636 (E_RNA) where: Base-Base interactions energy: -57.370 where: short stacking energy: -41.061 Base-Backbone interact. energy: -0.552 local terms energy: -69.343207 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -117.768373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.768373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.768373 (E_RNA) where: Base-Base interactions energy: -50.671 where: short stacking energy: -40.257 Base-Backbone interact. energy: -0.135 local terms energy: -66.962715 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -111.701580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.701580 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -43.888 Base-Backbone interact. energy: 0.016 local terms energy: -67.715295 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -9.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -99.332288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.332288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332288 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -37.271 Base-Backbone interact. energy: -0.036 local terms energy: -62.025606 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -10.179 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -92.779456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.779456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.779456 (E_RNA) where: Base-Base interactions energy: -39.515 where: short stacking energy: -23.389 Base-Backbone interact. energy: 0.033 local terms energy: -53.296671 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -6.856 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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -85.482369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.482369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.482369 (E_RNA) where: Base-Base interactions energy: -32.110 where: short stacking energy: -31.409 Base-Backbone interact. energy: -0.290 local terms energy: -53.082427 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -218.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.562093 (E_RNA) where: Base-Base interactions energy: -134.128 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.806 local terms energy: -83.628501 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -221.884397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.884397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.884397 (E_RNA) where: Base-Base interactions energy: -137.691 where: short stacking energy: -75.296 Base-Backbone interact. energy: -0.195 local terms energy: -83.997731 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -19.809 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -207.521205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.521205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.521205 (E_RNA) where: Base-Base interactions energy: -131.656 where: short stacking energy: -69.667 Base-Backbone interact. energy: -0.166 local terms energy: -75.698697 where: bonds (distance) C4'-P energy: -13.104 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -8.124 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -210.852590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.852590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.852590 (E_RNA) where: Base-Base interactions energy: -121.026 where: short stacking energy: -64.117 Base-Backbone interact. energy: -0.100 local terms energy: -89.726190 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -167.661195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.661195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.661195 (E_RNA) where: Base-Base interactions energy: -94.892 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.217 local terms energy: -72.552592 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -11.747 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -10.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -123.748288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.748288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.748288 (E_RNA) where: Base-Base interactions energy: -53.685 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.100 local terms energy: -69.963316 where: bonds (distance) C4'-P energy: -9.190 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -123.583564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.583564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.583564 (E_RNA) where: Base-Base interactions energy: -66.756 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.404 local terms energy: -56.422837 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -2.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -138.478776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.478776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.478776 (E_RNA) where: Base-Base interactions energy: -83.589 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.043 local terms energy: -54.846363 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -101.398529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.398529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.398529 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -33.272 Base-Backbone interact. energy: 2.671 local terms energy: -61.676645 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -82.941555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.941555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.941555 (E_RNA) where: Base-Base interactions energy: -32.212 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.053 local terms energy: -50.677467 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -226.052192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.052192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.052192 (E_RNA) where: Base-Base interactions energy: -141.330 where: short stacking energy: -64.679 Base-Backbone interact. energy: 0.639 local terms energy: -85.360801 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -219.230106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.230106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.230106 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.687 local terms energy: -76.541332 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -213.952571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.952571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.952571 (E_RNA) where: Base-Base interactions energy: -131.335 where: short stacking energy: -70.529 Base-Backbone interact. energy: -0.410 local terms energy: -82.208200 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -17.477 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: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -182.000846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.000846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.000846 (E_RNA) where: Base-Base interactions energy: -102.845 where: short stacking energy: -50.208 Base-Backbone interact. energy: -0.132 local terms energy: -79.023973 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -217.645436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.645436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.645436 (E_RNA) where: Base-Base interactions energy: -142.978 where: short stacking energy: -62.883 Base-Backbone interact. energy: -0.047 local terms energy: -74.620288 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -16.414 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: 27 Temperature: 1.150000 Total energy: -124.762816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.762816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.762816 (E_RNA) where: Base-Base interactions energy: -57.486 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.296 local terms energy: -66.981233 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -103.621103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.621103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.621103 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -37.286 Base-Backbone interact. energy: 0.583 local terms energy: -65.976358 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -1.312 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: 27 Temperature: 1.250000 Total energy: -180.018764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.018764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.018764 (E_RNA) where: Base-Base interactions energy: -107.876 where: short stacking energy: -43.209 Base-Backbone interact. energy: -0.859 local terms energy: -71.283963 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -99.530725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.530725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.530725 (E_RNA) where: Base-Base interactions energy: -39.518 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.119 local terms energy: -59.894025 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -93.773616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.773616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.773616 (E_RNA) where: Base-Base interactions energy: -39.311 where: short stacking energy: -31.518 Base-Backbone interact. energy: -0.008 local terms energy: -54.454555 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -233.219857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.219857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.219857 (E_RNA) where: Base-Base interactions energy: -147.570 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.015 local terms energy: -85.634329 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -228.072420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.072420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.072420 (E_RNA) where: Base-Base interactions energy: -155.963 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.101 local terms energy: -72.008467 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -6.305 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -226.138548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.138548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.138548 (E_RNA) where: Base-Base interactions energy: -143.698 where: short stacking energy: -65.169 Base-Backbone interact. energy: -0.009 local terms energy: -82.431350 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -156.327750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.327750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.327750 (E_RNA) where: Base-Base interactions energy: -90.846 where: short stacking energy: -48.499 Base-Backbone interact. energy: -1.044 local terms energy: -64.436930 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -6.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -207.396003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.396003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.396003 (E_RNA) where: Base-Base interactions energy: -131.412 where: short stacking energy: -64.474 Base-Backbone interact. energy: -0.010 local terms energy: -75.974022 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -14.634 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -118.399405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399405 (E_RNA) where: Base-Base interactions energy: -63.279 where: short stacking energy: -35.878 Base-Backbone interact. energy: -0.049 local terms energy: -55.072270 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -180.094078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.094078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.094078 (E_RNA) where: Base-Base interactions energy: -107.627 where: short stacking energy: -49.177 Base-Backbone interact. energy: 0.451 local terms energy: -72.917360 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -98.984494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.984494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.984494 (E_RNA) where: Base-Base interactions energy: -42.099 where: short stacking energy: -21.318 Base-Backbone interact. energy: -0.355 local terms energy: -56.531249 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -7.010 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.686562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.686562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.686562 (E_RNA) where: Base-Base interactions energy: -34.504 where: short stacking energy: -32.410 Base-Backbone interact. energy: 0.281 local terms energy: -60.463973 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -12.504 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -84.404089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.404089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.404089 (E_RNA) where: Base-Base interactions energy: -41.732 where: short stacking energy: -23.431 Base-Backbone interact. energy: -0.260 local terms energy: -42.412012 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -8.711 flat angles P-C4'-P energy: -5.389 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: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -234.666815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.666815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.666815 (E_RNA) where: Base-Base interactions energy: -145.997 where: short stacking energy: -76.568 Base-Backbone interact. energy: -1.889 local terms energy: -86.780806 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -226.824131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.824131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.824131 (E_RNA) where: Base-Base interactions energy: -141.578 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.227 local terms energy: -85.019378 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -234.185607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.185607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.185607 (E_RNA) where: Base-Base interactions energy: -148.543 where: short stacking energy: -70.304 Base-Backbone interact. energy: -0.224 local terms energy: -85.417953 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -222.412686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.412686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.412686 (E_RNA) where: Base-Base interactions energy: -134.200 where: short stacking energy: -66.258 Base-Backbone interact. energy: -0.314 local terms energy: -87.898218 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -20.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -171.842441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.842441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.842441 (E_RNA) where: Base-Base interactions energy: -108.874 where: short stacking energy: -57.328 Base-Backbone interact. energy: -0.644 local terms energy: -62.323812 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -186.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.831194 (E_RNA) where: Base-Base interactions energy: -111.251 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.123 local terms energy: -75.456812 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -18.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -118.088123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.088123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.088123 (E_RNA) where: Base-Base interactions energy: -56.402 where: short stacking energy: -35.357 Base-Backbone interact. energy: -0.099 local terms energy: -61.586546 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -116.553224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.553224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.553224 (E_RNA) where: Base-Base interactions energy: -53.016 where: short stacking energy: -42.610 Base-Backbone interact. energy: -0.151 local terms energy: -63.385811 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -11.706 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -126.675249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.675249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.675249 (E_RNA) where: Base-Base interactions energy: -64.800 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.361 local terms energy: -61.514235 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -80.528157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.528157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.528157 (E_RNA) where: Base-Base interactions energy: -27.370 where: short stacking energy: -25.511 Base-Backbone interact. energy: -0.568 local terms energy: -52.590328 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -11.691 flat angles C4'-P-C4' energy: -10.774 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -223.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.593010 (E_RNA) where: Base-Base interactions energy: -136.857 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.017 local terms energy: -86.719566 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -220.551452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.551452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.551452 (E_RNA) where: Base-Base interactions energy: -141.465 where: short stacking energy: -71.980 Base-Backbone interact. energy: -1.121 local terms energy: -77.965973 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -15.783 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -221.551292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.551292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.551292 (E_RNA) where: Base-Base interactions energy: -138.981 where: short stacking energy: -63.810 Base-Backbone interact. energy: -0.429 local terms energy: -82.140607 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -207.157596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.157596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.157596 (E_RNA) where: Base-Base interactions energy: -130.345 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.067 local terms energy: -76.744880 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -16.838 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -200.766473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.766473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.766473 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -64.385 Base-Backbone interact. energy: -0.691 local terms energy: -72.723744 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -197.721186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.721186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.721186 (E_RNA) where: Base-Base interactions energy: -121.572 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.056 local terms energy: -76.093492 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -107.525892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525892 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.100 local terms energy: -64.667938 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -109.943067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.943067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.943067 (E_RNA) where: Base-Base interactions energy: -54.308 where: short stacking energy: -39.535 Base-Backbone interact. energy: -0.547 local terms energy: -55.087645 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -11.192 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -91.466703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.466703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.466703 (E_RNA) where: Base-Base interactions energy: -37.446 where: short stacking energy: -24.952 Base-Backbone interact. energy: -0.235 local terms energy: -53.785297 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -7.750 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: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -96.978693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.978693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.978693 (E_RNA) where: Base-Base interactions energy: -31.581 where: short stacking energy: -25.077 Base-Backbone interact. energy: -0.727 local terms energy: -64.670162 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -5.287 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -232.224046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.224046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.224046 (E_RNA) where: Base-Base interactions energy: -149.354 where: short stacking energy: -75.647 Base-Backbone interact. energy: -0.731 local terms energy: -82.139047 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -19.396 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -227.046256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.046256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.046256 (E_RNA) where: Base-Base interactions energy: -137.387 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.089 local terms energy: -89.570347 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -19.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -211.503564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.503564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.503564 (E_RNA) where: Base-Base interactions energy: -125.609 where: short stacking energy: -62.530 Base-Backbone interact. energy: -0.100 local terms energy: -85.794931 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -209.157863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.157863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.157863 (E_RNA) where: Base-Base interactions energy: -126.972 where: short stacking energy: -58.290 Base-Backbone interact. energy: -0.056 local terms energy: -82.129899 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -15.320 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -187.052200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.052200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.052200 (E_RNA) where: Base-Base interactions energy: -121.024 where: short stacking energy: -51.328 Base-Backbone interact. energy: -0.042 local terms energy: -65.985813 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -186.413187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.413187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.413187 (E_RNA) where: Base-Base interactions energy: -110.459 where: short stacking energy: -49.403 Base-Backbone interact. energy: -0.115 local terms energy: -75.839447 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -13.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -95.793559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.793559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.793559 (E_RNA) where: Base-Base interactions energy: -29.637 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.365 local terms energy: -65.790758 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -109.384656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.384656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.384656 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -30.414 Base-Backbone interact. energy: -1.346 local terms energy: -56.988478 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -106.562820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.562820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.562820 (E_RNA) where: Base-Base interactions energy: -53.965 where: short stacking energy: -34.773 Base-Backbone interact. energy: -1.141 local terms energy: -51.456353 where: bonds (distance) C4'-P energy: -5.904 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -5.395 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -87.842864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.842864 (E_RNA) where: Base-Base interactions energy: -40.885 where: short stacking energy: -36.539 Base-Backbone interact. energy: -0.430 local terms energy: -46.527309 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -2.402 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -229.561893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.561893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.561893 (E_RNA) where: Base-Base interactions energy: -135.165 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.425 local terms energy: -93.971204 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -223.571616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.571616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.571616 (E_RNA) where: Base-Base interactions energy: -146.107 where: short stacking energy: -67.052 Base-Backbone interact. energy: -0.138 local terms energy: -77.326176 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -15.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -209.621318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.621318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.621318 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -70.440 Base-Backbone interact. energy: -1.068 local terms energy: -77.410498 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -13.471 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: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -214.075338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.075338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.075338 (E_RNA) where: Base-Base interactions energy: -136.264 where: short stacking energy: -68.713 Base-Backbone interact. energy: 0.084 local terms energy: -77.896125 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -205.788124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.788124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.788124 (E_RNA) where: Base-Base interactions energy: -128.195 where: short stacking energy: -62.912 Base-Backbone interact. energy: -0.240 local terms energy: -77.353315 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -13.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -196.147965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.147965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.147965 (E_RNA) where: Base-Base interactions energy: -128.067 where: short stacking energy: -64.962 Base-Backbone interact. energy: -1.498 local terms energy: -66.583035 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -9.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -104.040833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.040833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.040833 (E_RNA) where: Base-Base interactions energy: -39.239 where: short stacking energy: -34.891 Base-Backbone interact. energy: -0.035 local terms energy: -64.766870 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -101.553716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.553716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.553716 (E_RNA) where: Base-Base interactions energy: -43.560 where: short stacking energy: -29.674 Base-Backbone interact. energy: -1.277 local terms energy: -56.716566 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -93.304728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.304728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.304728 (E_RNA) where: Base-Base interactions energy: -33.965 where: short stacking energy: -33.229 Base-Backbone interact. energy: -0.289 local terms energy: -59.050892 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -11.615 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -88.894282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.894282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.894282 (E_RNA) where: Base-Base interactions energy: -25.852 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.417 local terms energy: -62.624527 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -229.314783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.314783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.314783 (E_RNA) where: Base-Base interactions energy: -155.370 where: short stacking energy: -54.692 Base-Backbone interact. energy: -2.225 local terms energy: -71.719619 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -7.477 tors. eta vs tors. theta energy: -8.508 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -221.818923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.818923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818923 (E_RNA) where: Base-Base interactions energy: -132.277 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.090 local terms energy: -89.451895 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -204.708831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.708831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.708831 (E_RNA) where: Base-Base interactions energy: -130.246 where: short stacking energy: -63.788 Base-Backbone interact. energy: -0.664 local terms energy: -73.799014 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -12.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -213.607949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.607949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.607949 (E_RNA) where: Base-Base interactions energy: -146.123 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.401 local terms energy: -67.083889 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -7.101 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -217.376097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.376097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.376097 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -68.042 Base-Backbone interact. energy: 0.515 local terms energy: -78.917314 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -196.351889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.351889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.351889 (E_RNA) where: Base-Base interactions energy: -125.729 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.433 local terms energy: -70.190223 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -97.154675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.154675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154675 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -22.119 Base-Backbone interact. energy: -0.624 local terms energy: -52.558921 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -110.534356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.534356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.534356 (E_RNA) where: Base-Base interactions energy: -51.008 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.358 local terms energy: -59.168255 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -1.822 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: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -109.914477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.914477 (E_RNA) where: Base-Base interactions energy: -49.200 where: short stacking energy: -39.849 Base-Backbone interact. energy: -0.092 local terms energy: -60.622041 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -81.873123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.873123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.873123 (E_RNA) where: Base-Base interactions energy: -29.007 where: short stacking energy: -27.637 Base-Backbone interact. energy: -1.804 local terms energy: -51.062552 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -7.159 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -244.489861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.489861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.489861 (E_RNA) where: Base-Base interactions energy: -160.648 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.694 local terms energy: -83.148011 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -218.410533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.410533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.410533 (E_RNA) where: Base-Base interactions energy: -130.422 where: short stacking energy: -70.327 Base-Backbone interact. energy: -0.485 local terms energy: -87.503026 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -221.672643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.672643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.672643 (E_RNA) where: Base-Base interactions energy: -135.724 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.051 local terms energy: -85.898092 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -18.516 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -206.151309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.151309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.151309 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -57.201 Base-Backbone interact. energy: -0.018 local terms energy: -83.974335 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -16.441 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -205.703877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.703877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.703877 (E_RNA) where: Base-Base interactions energy: -130.268 where: short stacking energy: -59.897 Base-Backbone interact. energy: -0.019 local terms energy: -75.416398 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -203.611260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.611260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.611260 (E_RNA) where: Base-Base interactions energy: -124.236 where: short stacking energy: -57.368 Base-Backbone interact. energy: -0.129 local terms energy: -79.246120 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -123.612739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.612739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.612739 (E_RNA) where: Base-Base interactions energy: -56.123 where: short stacking energy: -43.677 Base-Backbone interact. energy: -0.154 local terms energy: -67.334977 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -11.128 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -11.934 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -109.327051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.327051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.327051 (E_RNA) where: Base-Base interactions energy: -53.126 where: short stacking energy: -40.050 Base-Backbone interact. energy: 0.395 local terms energy: -56.596661 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -91.958526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.958526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.958526 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -25.770 Base-Backbone interact. energy: -0.083 local terms energy: -50.270520 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -2.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -77.378572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.378572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.378572 (E_RNA) where: Base-Base interactions energy: -21.633 where: short stacking energy: -21.633 Base-Backbone interact. energy: -0.096 local terms energy: -55.649515 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -11.201 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -237.021056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.021056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021056 (E_RNA) where: Base-Base interactions energy: -149.352 where: short stacking energy: -64.582 Base-Backbone interact. energy: -0.050 local terms energy: -87.619704 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -229.313954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.313954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.313954 (E_RNA) where: Base-Base interactions energy: -141.644 where: short stacking energy: -70.809 Base-Backbone interact. energy: -0.047 local terms energy: -87.622834 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -19.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -217.292286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.292286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.292286 (E_RNA) where: Base-Base interactions energy: -128.181 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.012 local terms energy: -89.099253 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -18.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -215.638103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.638103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.638103 (E_RNA) where: Base-Base interactions energy: -135.638 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.614 local terms energy: -79.386198 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -19.369 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -214.425028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.425028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.425028 (E_RNA) where: Base-Base interactions energy: -140.251 where: short stacking energy: -61.720 Base-Backbone interact. energy: -0.335 local terms energy: -73.839287 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -11.818 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -17.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -192.525325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.525325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.525325 (E_RNA) where: Base-Base interactions energy: -116.618 where: short stacking energy: -53.902 Base-Backbone interact. energy: -0.170 local terms energy: -75.736609 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -15.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -113.153983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.153983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.153983 (E_RNA) where: Base-Base interactions energy: -46.132 where: short stacking energy: -35.575 Base-Backbone interact. energy: -0.139 local terms energy: -66.883026 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -9.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -92.354068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.354068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.354068 (E_RNA) where: Base-Base interactions energy: -30.315 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.092 local terms energy: -61.947182 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -2.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -92.839723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.839723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839723 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -28.331 Base-Backbone interact. energy: -0.095 local terms energy: -63.187786 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -2.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -118.784534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.784534 (E_RNA) where: Base-Base interactions energy: -68.075 where: short stacking energy: -35.916 Base-Backbone interact. energy: -0.010 local terms energy: -50.700394 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -9.325 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -243.136151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.136151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.136151 (E_RNA) where: Base-Base interactions energy: -161.832 where: short stacking energy: -69.450 Base-Backbone interact. energy: -1.046 local terms energy: -80.257592 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -229.062748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.062748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.062748 (E_RNA) where: Base-Base interactions energy: -140.242 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.168 local terms energy: -88.652221 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -212.929534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.929534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.929534 (E_RNA) where: Base-Base interactions energy: -125.666 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.221 local terms energy: -87.042657 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -18.818 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -213.947476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947476 (E_RNA) where: Base-Base interactions energy: -132.835 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.463 local terms energy: -80.650025 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -18.695 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: 36 Temperature: 1.100000 Total energy: -200.916067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.916067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.916067 (E_RNA) where: Base-Base interactions energy: -116.238 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.351 local terms energy: -84.327161 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -15.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -195.280523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.280523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.280523 (E_RNA) where: Base-Base interactions energy: -112.171 where: short stacking energy: -48.715 Base-Backbone interact. energy: -0.157 local terms energy: -82.953033 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -17.401 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: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -92.066334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.066334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.066334 (E_RNA) where: Base-Base interactions energy: -42.925 where: short stacking energy: -17.088 Base-Backbone interact. energy: -0.389 local terms energy: -48.752597 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: 3.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -96.122753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.122753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.122753 (E_RNA) where: Base-Base interactions energy: -39.131 where: short stacking energy: -27.668 Base-Backbone interact. energy: -0.230 local terms energy: -56.761965 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -91.482881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.482881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.482881 (E_RNA) where: Base-Base interactions energy: -28.162 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.368 local terms energy: -62.953481 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -91.669833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.669833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.669833 (E_RNA) where: Base-Base interactions energy: -35.390 where: short stacking energy: -23.280 Base-Backbone interact. energy: -0.589 local terms energy: -55.690484 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -0.016 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: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -233.889958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.889958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.889958 (E_RNA) where: Base-Base interactions energy: -152.902 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.137 local terms energy: -80.850926 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -223.545223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.545223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.545223 (E_RNA) where: Base-Base interactions energy: -143.594 where: short stacking energy: -61.039 Base-Backbone interact. energy: -0.665 local terms energy: -79.286115 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -15.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -204.940887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.940887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.940887 (E_RNA) where: Base-Base interactions energy: -128.351 where: short stacking energy: -52.601 Base-Backbone interact. energy: -0.661 local terms energy: -75.929485 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -12.567 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -204.294848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.294848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.294848 (E_RNA) where: Base-Base interactions energy: -121.061 where: short stacking energy: -63.374 Base-Backbone interact. energy: -0.831 local terms energy: -82.403069 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -208.328157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.328157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.328157 (E_RNA) where: Base-Base interactions energy: -140.920 where: short stacking energy: -56.217 Base-Backbone interact. energy: -0.406 local terms energy: -67.002109 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -12.242 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -16.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -190.570300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.570300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.570300 (E_RNA) where: Base-Base interactions energy: -118.645 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.107 local terms energy: -71.818446 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -16.396 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: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -114.398854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.398854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.398854 (E_RNA) where: Base-Base interactions energy: -64.047 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.529 local terms energy: -49.823220 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -93.899102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.899102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.899102 (E_RNA) where: Base-Base interactions energy: -42.774 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.045 local terms energy: -51.080599 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: 2.387 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -97.286804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.286804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.286804 (E_RNA) where: Base-Base interactions energy: -37.209 where: short stacking energy: -37.209 Base-Backbone interact. energy: 0.896 local terms energy: -60.973872 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: -9.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -85.051726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.051726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.051726 (E_RNA) where: Base-Base interactions energy: -30.794 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.331 local terms energy: -53.926400 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -229.486811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.486811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.486811 (E_RNA) where: Base-Base interactions energy: -147.893 where: short stacking energy: -79.661 Base-Backbone interact. energy: 1.444 local terms energy: -83.037700 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -221.159407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.159407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.159407 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -56.608 Base-Backbone interact. energy: -0.599 local terms energy: -74.634836 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -13.257 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -214.574444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.574444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.574444 (E_RNA) where: Base-Base interactions energy: -134.253 where: short stacking energy: -62.650 Base-Backbone interact. energy: -1.357 local terms energy: -78.964539 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -13.154 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -216.751771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751771 (E_RNA) where: Base-Base interactions energy: -142.003 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.682 local terms energy: -74.067408 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -202.214034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.214034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.214034 (E_RNA) where: Base-Base interactions energy: -132.501 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.435 local terms energy: -69.278026 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -11.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -202.727686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.727686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.727686 (E_RNA) where: Base-Base interactions energy: -124.439 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.473 local terms energy: -77.815734 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -13.123 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -14.547 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -102.290546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.290546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.290546 (E_RNA) where: Base-Base interactions energy: -40.694 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.100 local terms energy: -61.496154 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -102.533695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.533695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.533695 (E_RNA) where: Base-Base interactions energy: -44.691 where: short stacking energy: -33.514 Base-Backbone interact. energy: -0.276 local terms energy: -57.566898 where: bonds (distance) C4'-P energy: -14.864 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -2.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -96.527580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.527580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.527580 (E_RNA) where: Base-Base interactions energy: -38.020 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.722 local terms energy: -57.785069 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: 3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -83.845903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.845903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.845903 (E_RNA) where: Base-Base interactions energy: -32.206 where: short stacking energy: -21.947 Base-Backbone interact. energy: -0.070 local terms energy: -51.570274 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -230.983747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.983747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.983747 (E_RNA) where: Base-Base interactions energy: -139.736 where: short stacking energy: -76.467 Base-Backbone interact. energy: -0.178 local terms energy: -91.069162 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -229.204898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.204898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.204898 (E_RNA) where: Base-Base interactions energy: -149.390 where: short stacking energy: -63.721 Base-Backbone interact. energy: -1.106 local terms energy: -78.709564 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -16.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -211.958645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.958645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.958645 (E_RNA) where: Base-Base interactions energy: -131.100 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.141 local terms energy: -80.717284 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -218.373053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.373053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.373053 (E_RNA) where: Base-Base interactions energy: -126.053 where: short stacking energy: -65.967 Base-Backbone interact. energy: -0.017 local terms energy: -92.303333 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -201.827896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.827896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.827896 (E_RNA) where: Base-Base interactions energy: -136.029 where: short stacking energy: -52.141 Base-Backbone interact. energy: -0.550 local terms energy: -65.248454 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -200.640262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.640262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.640262 (E_RNA) where: Base-Base interactions energy: -117.857 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.418 local terms energy: -82.365177 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -103.981253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.981253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.981253 (E_RNA) where: Base-Base interactions energy: -42.547 where: short stacking energy: -34.500 Base-Backbone interact. energy: -0.403 local terms energy: -61.031051 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -94.020296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.020296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.020296 (E_RNA) where: Base-Base interactions energy: -36.997 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.625 local terms energy: -56.397960 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -100.486118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.486118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.486118 (E_RNA) where: Base-Base interactions energy: -45.732 where: short stacking energy: -24.209 Base-Backbone interact. energy: -0.394 local terms energy: -54.359920 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -1.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -82.302343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.302343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.302343 (E_RNA) where: Base-Base interactions energy: -37.125 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.122 local terms energy: -45.056151 where: bonds (distance) C4'-P energy: -7.760 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -11.090 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -248.236710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.236710 (E_RNA) where: Base-Base interactions energy: -171.465 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.521 local terms energy: -76.250436 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -229.322575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.322575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.322575 (E_RNA) where: Base-Base interactions energy: -151.041 where: short stacking energy: -82.523 Base-Backbone interact. energy: -0.012 local terms energy: -78.269061 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -3.379 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -213.184067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184067 (E_RNA) where: Base-Base interactions energy: -131.840 where: short stacking energy: -51.316 Base-Backbone interact. energy: -0.265 local terms energy: -81.079493 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -225.971663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.971663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.971663 (E_RNA) where: Base-Base interactions energy: -135.575 where: short stacking energy: -80.530 Base-Backbone interact. energy: -0.203 local terms energy: -90.194474 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: -22.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -207.408720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.408720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.408720 (E_RNA) where: Base-Base interactions energy: -147.092 where: short stacking energy: -59.771 Base-Backbone interact. energy: -0.224 local terms energy: -60.092399 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -11.287 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -197.667384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.667384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.667384 (E_RNA) where: Base-Base interactions energy: -114.566 where: short stacking energy: -54.145 Base-Backbone interact. energy: -0.015 local terms energy: -83.086116 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -18.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -117.011624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.011624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.011624 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -34.771 Base-Backbone interact. energy: -0.065 local terms energy: -72.752237 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -95.091864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.091864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.091864 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -30.140 Base-Backbone interact. energy: 3.243 local terms energy: -61.760464 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: 1.465 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: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -87.791299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.791299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.791299 (E_RNA) where: Base-Base interactions energy: -37.716 where: short stacking energy: -30.287 Base-Backbone interact. energy: -0.463 local terms energy: -49.611933 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -82.243124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.243124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.243124 (E_RNA) where: Base-Base interactions energy: -28.117 where: short stacking energy: -27.896 Base-Backbone interact. energy: 0.893 local terms energy: -55.018705 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -249.507341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.507341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.507341 (E_RNA) where: Base-Base interactions energy: -168.015 where: short stacking energy: -75.032 Base-Backbone interact. energy: -0.162 local terms energy: -81.330514 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -233.055651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.055651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.055651 (E_RNA) where: Base-Base interactions energy: -155.249 where: short stacking energy: -57.818 Base-Backbone interact. energy: -0.205 local terms energy: -77.601825 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -233.968049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.968049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.968049 (E_RNA) where: Base-Base interactions energy: -154.328 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.456 local terms energy: -79.183912 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -20.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -221.407610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.407610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.407610 (E_RNA) where: Base-Base interactions energy: -138.997 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.942 local terms energy: -81.468594 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -200.547197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547197 (E_RNA) where: Base-Base interactions energy: -130.662 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.593 local terms energy: -69.293005 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -207.558125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.558125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.558125 (E_RNA) where: Base-Base interactions energy: -133.756 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.763 local terms energy: -73.040066 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -121.440289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.440289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.440289 (E_RNA) where: Base-Base interactions energy: -58.366 where: short stacking energy: -47.466 Base-Backbone interact. energy: -0.111 local terms energy: -62.963083 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -96.949089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.949089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.949089 (E_RNA) where: Base-Base interactions energy: -43.509 where: short stacking energy: -32.880 Base-Backbone interact. energy: -0.317 local terms energy: -53.123426 where: bonds (distance) C4'-P energy: -11.980 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -2.377 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -89.685089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.685089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.685089 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.088 local terms energy: -44.440662 where: bonds (distance) C4'-P energy: 0.295 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -8.787 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: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -91.403364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.403364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.403364 (E_RNA) where: Base-Base interactions energy: -48.341 where: short stacking energy: -18.056 Base-Backbone interact. energy: -0.213 local terms energy: -42.850124 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -12.271 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: 2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -241.025834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.025834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.025834 (E_RNA) where: Base-Base interactions energy: -150.254 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.246 local terms energy: -90.526260 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -240.146215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.146215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.146215 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -72.685 Base-Backbone interact. energy: -0.158 local terms energy: -89.516771 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -228.589955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.589955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.589955 (E_RNA) where: Base-Base interactions energy: -150.069 where: short stacking energy: -72.082 Base-Backbone interact. energy: 0.573 local terms energy: -79.093997 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -218.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.119262 (E_RNA) where: Base-Base interactions energy: -139.543 where: short stacking energy: -61.339 Base-Backbone interact. energy: -0.326 local terms energy: -78.250179 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -206.904328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.904328 (E_RNA) where: Base-Base interactions energy: -126.344 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.032 local terms energy: -80.528680 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -193.048271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.048271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.048271 (E_RNA) where: Base-Base interactions energy: -115.159 where: short stacking energy: -59.014 Base-Backbone interact. energy: -0.067 local terms energy: -77.822512 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -17.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -98.389482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.389482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.389482 (E_RNA) where: Base-Base interactions energy: -41.940 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.167 local terms energy: -56.282252 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -8.727 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: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -122.115271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.115271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.115271 (E_RNA) where: Base-Base interactions energy: -67.931 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.695 local terms energy: -53.489140 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -102.694748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.694748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.694748 (E_RNA) where: Base-Base interactions energy: -43.314 where: short stacking energy: -23.371 Base-Backbone interact. energy: -0.150 local terms energy: -59.230677 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -85.559987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.559987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.559987 (E_RNA) where: Base-Base interactions energy: -20.628 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.107 local terms energy: -64.825564 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -242.870784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.870784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.870784 (E_RNA) where: Base-Base interactions energy: -149.568 where: short stacking energy: -64.148 Base-Backbone interact. energy: -0.514 local terms energy: -92.789203 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -22.894 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -224.534984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.534984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.534984 (E_RNA) where: Base-Base interactions energy: -149.374 where: short stacking energy: -57.725 Base-Backbone interact. energy: -0.496 local terms energy: -74.664731 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -231.044028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.044028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044028 (E_RNA) where: Base-Base interactions energy: -143.932 where: short stacking energy: -70.431 Base-Backbone interact. energy: -0.001 local terms energy: -87.111300 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -21.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -207.203391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.203391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.203391 (E_RNA) where: Base-Base interactions energy: -130.529 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.132 local terms energy: -76.542292 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -204.506186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.506186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.506186 (E_RNA) where: Base-Base interactions energy: -128.498 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.393 local terms energy: -75.614671 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -187.965902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.965902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.965902 (E_RNA) where: Base-Base interactions energy: -112.376 where: short stacking energy: -57.674 Base-Backbone interact. energy: 0.813 local terms energy: -76.402567 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -94.725034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.725034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.725034 (E_RNA) where: Base-Base interactions energy: -32.943 where: short stacking energy: -32.943 Base-Backbone interact. energy: -0.178 local terms energy: -61.604642 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: 3.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -98.069090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.069090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.069090 (E_RNA) where: Base-Base interactions energy: -39.321 where: short stacking energy: -37.370 Base-Backbone interact. energy: -0.273 local terms energy: -58.475606 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -15.371 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -84.510103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.510103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.510103 (E_RNA) where: Base-Base interactions energy: -36.364 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.224 local terms energy: -47.922330 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -11.997 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: 3.497 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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -93.297153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.297153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.297153 (E_RNA) where: Base-Base interactions energy: -35.498 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.153 local terms energy: -57.645981 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -239.367102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.367102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.367102 (E_RNA) where: Base-Base interactions energy: -155.114 where: short stacking energy: -72.756 Base-Backbone interact. energy: -1.216 local terms energy: -83.036781 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -7.713 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -222.256276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.256276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.256276 (E_RNA) where: Base-Base interactions energy: -141.811 where: short stacking energy: -72.702 Base-Backbone interact. energy: -0.237 local terms energy: -80.209005 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -220.023328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.023328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.023328 (E_RNA) where: Base-Base interactions energy: -131.473 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.055 local terms energy: -88.494926 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -22.814 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -210.916601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.916601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.916601 (E_RNA) where: Base-Base interactions energy: -139.534 where: short stacking energy: -67.227 Base-Backbone interact. energy: 0.078 local terms energy: -71.460475 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -14.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -205.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.093591 (E_RNA) where: Base-Base interactions energy: -128.931 where: short stacking energy: -70.561 Base-Backbone interact. energy: -0.048 local terms energy: -76.114761 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -198.801830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.801830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.801830 (E_RNA) where: Base-Base interactions energy: -126.629 where: short stacking energy: -57.791 Base-Backbone interact. energy: -2.620 local terms energy: -69.552930 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -98.023111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.023111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.023111 (E_RNA) where: Base-Base interactions energy: -43.065 where: short stacking energy: -31.325 Base-Backbone interact. energy: -0.344 local terms energy: -54.614628 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -5.891 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: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -89.625821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.625821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.625821 (E_RNA) where: Base-Base interactions energy: -29.615 where: short stacking energy: -23.791 Base-Backbone interact. energy: -0.092 local terms energy: -59.918815 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -2.981 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -98.804479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.804479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.804479 (E_RNA) where: Base-Base interactions energy: -35.893 where: short stacking energy: -35.800 Base-Backbone interact. energy: 0.625 local terms energy: -63.536509 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -12.565 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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -92.702631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.702631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.702631 (E_RNA) where: Base-Base interactions energy: -31.335 where: short stacking energy: -23.052 Base-Backbone interact. energy: -0.104 local terms energy: -61.263491 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -239.699163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.699163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.699163 (E_RNA) where: Base-Base interactions energy: -153.423 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.092 local terms energy: -86.183398 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -233.242688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.242688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.242688 (E_RNA) where: Base-Base interactions energy: -153.778 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.009 local terms energy: -79.456204 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -18.522 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -214.073159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.073159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.073159 (E_RNA) where: Base-Base interactions energy: -133.313 where: short stacking energy: -68.189 Base-Backbone interact. energy: -0.200 local terms energy: -80.560423 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -16.477 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: 45 Temperature: 1.050000 Total energy: -207.984057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.984057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.984057 (E_RNA) where: Base-Base interactions energy: -132.157 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.865 local terms energy: -74.962186 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -9.340 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -20.081 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -203.373704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.373704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.373704 (E_RNA) where: Base-Base interactions energy: -118.670 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.006 local terms energy: -84.697505 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -195.572800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572800 (E_RNA) where: Base-Base interactions energy: -127.392 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.335 local terms energy: -67.845948 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -8.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -108.992852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.992852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.992852 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -40.823 Base-Backbone interact. energy: -0.077 local terms energy: -65.305250 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -9.326 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -94.567638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.567638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.567638 (E_RNA) where: Base-Base interactions energy: -35.527 where: short stacking energy: -35.527 Base-Backbone interact. energy: -0.333 local terms energy: -58.707621 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -2.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -87.028099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.028099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.028099 (E_RNA) where: Base-Base interactions energy: -33.360 where: short stacking energy: -33.360 Base-Backbone interact. energy: -0.388 local terms energy: -53.279377 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -86.919748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.919748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.919748 (E_RNA) where: Base-Base interactions energy: -27.549 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.316 local terms energy: -59.054878 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -3.133 tors. eta vs tors. theta energy: -7.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -234.541848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.541848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.541848 (E_RNA) where: Base-Base interactions energy: -145.708 where: short stacking energy: -73.674 Base-Backbone interact. energy: -0.043 local terms energy: -88.791356 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -19.468 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: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -239.364245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.364245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.364245 (E_RNA) where: Base-Base interactions energy: -159.131 where: short stacking energy: -63.329 Base-Backbone interact. energy: -0.254 local terms energy: -79.979390 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -17.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -231.104820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.104820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.104820 (E_RNA) where: Base-Base interactions energy: -145.160 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.288 local terms energy: -85.656498 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -208.936526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.936526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.936526 (E_RNA) where: Base-Base interactions energy: -124.689 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.061 local terms energy: -84.187189 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -210.820848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.820848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.820848 (E_RNA) where: Base-Base interactions energy: -130.509 where: short stacking energy: -63.909 Base-Backbone interact. energy: -0.004 local terms energy: -80.307996 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -16.698 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -186.759432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.759432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.759432 (E_RNA) where: Base-Base interactions energy: -112.525 where: short stacking energy: -43.855 Base-Backbone interact. energy: -0.032 local terms energy: -74.202460 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -11.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -113.267279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.267279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.267279 (E_RNA) where: Base-Base interactions energy: -38.720 where: short stacking energy: -38.720 Base-Backbone interact. energy: 0.665 local terms energy: -75.212101 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -106.639222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639222 (E_RNA) where: Base-Base interactions energy: -50.824 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.202 local terms energy: -55.613973 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -6.161 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: 46 Temperature: 1.300000 Total energy: -151.384852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.384852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.384852 (E_RNA) where: Base-Base interactions energy: -89.076 where: short stacking energy: -41.844 Base-Backbone interact. energy: -0.166 local terms energy: -62.143627 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -90.229830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.229830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.229830 (E_RNA) where: Base-Base interactions energy: -30.136 where: short stacking energy: -30.136 Base-Backbone interact. energy: -0.088 local terms energy: -60.005650 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -228.838308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.838308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.838308 (E_RNA) where: Base-Base interactions energy: -150.797 where: short stacking energy: -79.360 Base-Backbone interact. energy: -0.009 local terms energy: -78.032055 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -242.267409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.267409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.267409 (E_RNA) where: Base-Base interactions energy: -158.435 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.477 local terms energy: -83.354834 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -19.576 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: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -215.529252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.529252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.529252 (E_RNA) where: Base-Base interactions energy: -140.619 where: short stacking energy: -51.788 Base-Backbone interact. energy: 0.106 local terms energy: -75.015802 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -213.050002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.050002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.050002 (E_RNA) where: Base-Base interactions energy: -129.723 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.081 local terms energy: -83.246207 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -193.477250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.477250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.477250 (E_RNA) where: Base-Base interactions energy: -112.980 where: short stacking energy: -57.837 Base-Backbone interact. energy: -0.926 local terms energy: -79.571155 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -10.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -195.008036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.008036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.008036 (E_RNA) where: Base-Base interactions energy: -129.752 where: short stacking energy: -60.425 Base-Backbone interact. energy: -0.636 local terms energy: -64.619568 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -97.226488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.226488 (E_RNA) where: Base-Base interactions energy: -32.071 where: short stacking energy: -32.071 Base-Backbone interact. energy: -0.113 local terms energy: -65.042014 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -13.310 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -192.854854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.854854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.854854 (E_RNA) where: Base-Base interactions energy: -109.423 where: short stacking energy: -54.217 Base-Backbone interact. energy: -0.120 local terms energy: -83.312544 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -96.472305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.472305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.472305 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.263 local terms energy: -59.541739 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -5.462 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -85.703695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.703695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.703695 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -35.868 Base-Backbone interact. energy: -0.190 local terms energy: -49.645898 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -11.396 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -246.255078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.255078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.255078 (E_RNA) where: Base-Base interactions energy: -162.473 where: short stacking energy: -76.474 Base-Backbone interact. energy: -0.070 local terms energy: -83.711550 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -225.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.820856 (E_RNA) where: Base-Base interactions energy: -146.404 where: short stacking energy: -70.271 Base-Backbone interact. energy: -0.135 local terms energy: -79.281447 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -229.510775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.510775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510775 (E_RNA) where: Base-Base interactions energy: -150.561 where: short stacking energy: -57.443 Base-Backbone interact. energy: -0.652 local terms energy: -78.297806 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -204.987308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.987308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.987308 (E_RNA) where: Base-Base interactions energy: -126.260 where: short stacking energy: -64.486 Base-Backbone interact. energy: -0.014 local terms energy: -78.713841 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -202.677802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.677802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.677802 (E_RNA) where: Base-Base interactions energy: -129.636 where: short stacking energy: -60.036 Base-Backbone interact. energy: -0.129 local terms energy: -72.913104 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -9.030 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -18.414 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: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -178.705596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.705596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.705596 (E_RNA) where: Base-Base interactions energy: -112.754 where: short stacking energy: -58.717 Base-Backbone interact. energy: 0.033 local terms energy: -65.984564 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -185.353880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.353880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.353880 (E_RNA) where: Base-Base interactions energy: -117.861 where: short stacking energy: -46.766 Base-Backbone interact. energy: -0.921 local terms energy: -66.572093 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -11.562 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -95.857517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.857517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.857517 (E_RNA) where: Base-Base interactions energy: -34.270 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.905 local terms energy: -60.682535 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -13.052 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -99.066489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066489 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.379 local terms energy: -42.673015 where: bonds (distance) C4'-P energy: -10.338 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -76.844575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.844575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.844575 (E_RNA) where: Base-Base interactions energy: -33.905 where: short stacking energy: -29.943 Base-Backbone interact. energy: 0.192 local terms energy: -43.132005 where: bonds (distance) C4'-P energy: -9.866 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: 2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -241.931027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.931027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.931027 (E_RNA) where: Base-Base interactions energy: -164.686 where: short stacking energy: -71.789 Base-Backbone interact. energy: 0.665 local terms energy: -77.910261 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -16.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -239.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.843883 (E_RNA) where: Base-Base interactions energy: -155.790 where: short stacking energy: -64.189 Base-Backbone interact. energy: -0.326 local terms energy: -83.727097 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -11.406 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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -211.450808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.450808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.450808 (E_RNA) where: Base-Base interactions energy: -129.425 where: short stacking energy: -58.161 Base-Backbone interact. energy: -0.372 local terms energy: -81.653701 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -19.097 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: 49 Temperature: 1.050000 Total energy: -219.930041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.930041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.930041 (E_RNA) where: Base-Base interactions energy: -139.806 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.050 local terms energy: -80.074505 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -11.270 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -203.136537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.136537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.136537 (E_RNA) where: Base-Base interactions energy: -128.473 where: short stacking energy: -59.743 Base-Backbone interact. energy: -0.168 local terms energy: -74.495897 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -12.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -196.423418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.423418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.423418 (E_RNA) where: Base-Base interactions energy: -130.515 where: short stacking energy: -66.563 Base-Backbone interact. energy: -0.085 local terms energy: -65.823586 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -16.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -187.734423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.734423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.734423 (E_RNA) where: Base-Base interactions energy: -116.046 where: short stacking energy: -52.044 Base-Backbone interact. energy: -0.114 local terms energy: -71.575175 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -103.021031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.021031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.021031 (E_RNA) where: Base-Base interactions energy: -51.526 where: short stacking energy: -30.120 Base-Backbone interact. energy: -0.540 local terms energy: -50.954797 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -11.345 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -106.711183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.711183 (E_RNA) where: Base-Base interactions energy: -50.182 where: short stacking energy: -30.984 Base-Backbone interact. energy: -0.182 local terms energy: -56.347035 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -81.572352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.572352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.572352 (E_RNA) where: Base-Base interactions energy: -24.309 where: short stacking energy: -24.309 Base-Backbone interact. energy: -0.202 local terms energy: -57.061093 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: 0.238 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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -238.466816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.466816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.466816 (E_RNA) where: Base-Base interactions energy: -160.667 where: short stacking energy: -63.068 Base-Backbone interact. energy: 0.436 local terms energy: -78.235537 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -238.967565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.967565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.967565 (E_RNA) where: Base-Base interactions energy: -146.506 where: short stacking energy: -72.938 Base-Backbone interact. energy: 0.769 local terms energy: -93.230493 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -19.968 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -223.162765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.162765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.162765 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -61.082 Base-Backbone interact. energy: -0.129 local terms energy: -77.456480 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -200.547148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.547148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.547148 (E_RNA) where: Base-Base interactions energy: -124.031 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.007 local terms energy: -76.509086 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -14.698 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: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -206.069659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.069659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.069659 (E_RNA) where: Base-Base interactions energy: -124.406 where: short stacking energy: -56.819 Base-Backbone interact. energy: -0.051 local terms energy: -81.612833 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -14.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -196.358740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.358740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.358740 (E_RNA) where: Base-Base interactions energy: -118.956 where: short stacking energy: -52.146 Base-Backbone interact. energy: -0.716 local terms energy: -76.686018 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -10.896 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: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -185.971614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.971614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.971614 (E_RNA) where: Base-Base interactions energy: -120.580 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.108 local terms energy: -65.284178 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -100.602873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.602873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.602873 (E_RNA) where: Base-Base interactions energy: -39.726 where: short stacking energy: -38.497 Base-Backbone interact. energy: -0.138 local terms energy: -60.738842 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -104.658972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.658972 (E_RNA) where: Base-Base interactions energy: -46.180 where: short stacking energy: -33.652 Base-Backbone interact. energy: -0.204 local terms energy: -58.275608 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -89.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.415607 (E_RNA) where: Base-Base interactions energy: -26.728 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.119 local terms energy: -62.568503 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -2.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -250.954661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.954661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.954661 (E_RNA) where: Base-Base interactions energy: -163.788 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.368 local terms energy: -86.798780 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -17.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -238.536288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.536288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.536288 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -76.959 Base-Backbone interact. energy: 0.890 local terms energy: -84.967990 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -18.699 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: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -234.613849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.613849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.613849 (E_RNA) where: Base-Base interactions energy: -153.106 where: short stacking energy: -64.282 Base-Backbone interact. energy: 0.260 local terms energy: -81.766985 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -18.115 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: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -216.510690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.510690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.510690 (E_RNA) where: Base-Base interactions energy: -129.098 where: short stacking energy: -70.029 Base-Backbone interact. energy: 0.458 local terms energy: -87.870987 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -21.311 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: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -199.730600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.730600 (E_RNA) where: Base-Base interactions energy: -119.479 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.875 local terms energy: -79.376559 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -190.511315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.511315 (E_RNA) where: Base-Base interactions energy: -124.714 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.553 local terms energy: -65.244668 where: bonds (distance) C4'-P energy: -12.143 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -12.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -194.981016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.981016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.981016 (E_RNA) where: Base-Base interactions energy: -116.696 where: short stacking energy: -53.831 Base-Backbone interact. energy: 0.057 local terms energy: -78.342244 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -106.430950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.430950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.430950 (E_RNA) where: Base-Base interactions energy: -39.539 where: short stacking energy: -27.937 Base-Backbone interact. energy: 1.981 local terms energy: -68.872882 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -96.007575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.007575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.007575 (E_RNA) where: Base-Base interactions energy: -25.967 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.017 local terms energy: -70.023118 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -10.402 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -83.213779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.213779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.213779 (E_RNA) where: Base-Base interactions energy: -22.733 where: short stacking energy: -20.443 Base-Backbone interact. energy: -0.079 local terms energy: -60.401519 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -255.208820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.208820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.208820 (E_RNA) where: Base-Base interactions energy: -176.945 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.859 local terms energy: -77.405344 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -16.813 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -219.341112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.341112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.341112 (E_RNA) where: Base-Base interactions energy: -137.586 where: short stacking energy: -71.970 Base-Backbone interact. energy: -0.110 local terms energy: -81.644491 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -231.646386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.646386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.646386 (E_RNA) where: Base-Base interactions energy: -156.730 where: short stacking energy: -72.872 Base-Backbone interact. energy: -0.022 local terms energy: -74.894669 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -14.187 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -220.418930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.418930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.418930 (E_RNA) where: Base-Base interactions energy: -136.807 where: short stacking energy: -75.140 Base-Backbone interact. energy: -0.010 local terms energy: -83.601799 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -193.194508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.194508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.194508 (E_RNA) where: Base-Base interactions energy: -120.314 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.381 local terms energy: -72.499999 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -13.580 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: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -192.243293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.243293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.243293 (E_RNA) where: Base-Base interactions energy: -115.725 where: short stacking energy: -64.599 Base-Backbone interact. energy: -0.830 local terms energy: -75.688831 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -197.767608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.767608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.767608 (E_RNA) where: Base-Base interactions energy: -126.345 where: short stacking energy: -64.489 Base-Backbone interact. energy: -2.034 local terms energy: -69.388411 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -18.856 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: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -93.908878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.908878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.908878 (E_RNA) where: Base-Base interactions energy: -29.247 where: short stacking energy: -21.245 Base-Backbone interact. energy: 0.617 local terms energy: -65.279231 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -7.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -90.450849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.450849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.450849 (E_RNA) where: Base-Base interactions energy: -30.307 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.066 local terms energy: -60.077561 where: bonds (distance) C4'-P energy: -13.335 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -104.432371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.432371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.432371 (E_RNA) where: Base-Base interactions energy: -48.254 where: short stacking energy: -24.599 Base-Backbone interact. energy: -0.197 local terms energy: -55.981770 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -11.058 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -259.120959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.120959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.120959 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -76.296 Base-Backbone interact. energy: -0.032 local terms energy: -84.705860 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -19.700 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: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -248.751898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.751898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.751898 (E_RNA) where: Base-Base interactions energy: -159.067 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.445 local terms energy: -89.240717 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -217.657427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.657427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.657427 (E_RNA) where: Base-Base interactions energy: -134.525 where: short stacking energy: -66.110 Base-Backbone interact. energy: -0.267 local terms energy: -82.865771 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -19.803 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: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -210.327776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.327776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.327776 (E_RNA) where: Base-Base interactions energy: -128.512 where: short stacking energy: -72.196 Base-Backbone interact. energy: -0.063 local terms energy: -81.753000 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -9.046 flat angles C4'-P-C4' energy: -20.803 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -21.958 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: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -203.819686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.819686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.819686 (E_RNA) where: Base-Base interactions energy: -136.216 where: short stacking energy: -61.095 Base-Backbone interact. energy: -0.119 local terms energy: -67.484539 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -195.964396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.964396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.964396 (E_RNA) where: Base-Base interactions energy: -114.462 where: short stacking energy: -54.669 Base-Backbone interact. energy: -2.268 local terms energy: -79.233994 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -14.401 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: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -184.841255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.841255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.841255 (E_RNA) where: Base-Base interactions energy: -113.375 where: short stacking energy: -55.328 Base-Backbone interact. energy: -0.164 local terms energy: -71.302909 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -11.685 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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -92.099784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.099784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.099784 (E_RNA) where: Base-Base interactions energy: -35.895 where: short stacking energy: -35.895 Base-Backbone interact. energy: 0.038 local terms energy: -56.243009 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -6.438 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -90.525918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.525918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.525918 (E_RNA) where: Base-Base interactions energy: -28.209 where: short stacking energy: -29.109 Base-Backbone interact. energy: -0.164 local terms energy: -62.153055 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -81.738475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.738475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.738475 (E_RNA) where: Base-Base interactions energy: -30.272 where: short stacking energy: -20.625 Base-Backbone interact. energy: -0.305 local terms energy: -51.161129 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -9.913 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: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -248.401249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.401249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.401249 (E_RNA) where: Base-Base interactions energy: -166.918 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.153 local terms energy: -81.329507 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -268.746295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.746295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.746295 (E_RNA) where: Base-Base interactions energy: -190.486 where: short stacking energy: -77.750 Base-Backbone interact. energy: 0.438 local terms energy: -78.697732 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -14.711 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -17.883 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -223.600377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.600377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.600377 (E_RNA) where: Base-Base interactions energy: -136.815 where: short stacking energy: -67.933 Base-Backbone interact. energy: -0.273 local terms energy: -86.513099 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -19.550 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: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -213.722851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.722851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.722851 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.725 local terms energy: -79.621522 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -194.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.987257 (E_RNA) where: Base-Base interactions energy: -127.835 where: short stacking energy: -66.252 Base-Backbone interact. energy: -0.055 local terms energy: -67.097521 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -12.126 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -16.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -189.909995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.909995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.909995 (E_RNA) where: Base-Base interactions energy: -117.504 where: short stacking energy: -61.251 Base-Backbone interact. energy: -0.239 local terms energy: -72.166220 where: bonds (distance) C4'-P energy: -9.357 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -14.221 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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -171.978788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.978788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.978788 (E_RNA) where: Base-Base interactions energy: -96.024 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.761 local terms energy: -75.193643 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -9.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -113.881760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.881760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.881760 (E_RNA) where: Base-Base interactions energy: -59.717 where: short stacking energy: -36.707 Base-Backbone interact. energy: -1.045 local terms energy: -53.119643 where: bonds (distance) C4'-P energy: -4.807 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -10.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -88.023429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.023429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.023429 (E_RNA) where: Base-Base interactions energy: -30.043 where: short stacking energy: -26.731 Base-Backbone interact. energy: 1.094 local terms energy: -59.074555 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -3.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.491842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.491842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.491842 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -29.036 Base-Backbone interact. energy: -0.200 local terms energy: -50.969785 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -0.971 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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -244.725618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.725618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.725618 (E_RNA) where: Base-Base interactions energy: -159.180 where: short stacking energy: -65.120 Base-Backbone interact. energy: 0.010 local terms energy: -85.555025 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -224.703574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.703574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.703574 (E_RNA) where: Base-Base interactions energy: -144.712 where: short stacking energy: -79.046 Base-Backbone interact. energy: -0.504 local terms energy: -79.487586 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -20.794 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: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -247.295393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.295393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.295393 (E_RNA) where: Base-Base interactions energy: -172.758 where: short stacking energy: -62.326 Base-Backbone interact. energy: -0.378 local terms energy: -74.159599 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -15.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -186.797991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.797991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.797991 (E_RNA) where: Base-Base interactions energy: -116.794 where: short stacking energy: -55.619 Base-Backbone interact. energy: -0.346 local terms energy: -69.658501 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -8.253 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: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -201.880675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.880675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.880675 (E_RNA) where: Base-Base interactions energy: -120.415 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.008 local terms energy: -81.457656 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.898 tors. eta vs tors. theta energy: -17.596 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: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -204.519702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.519702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.519702 (E_RNA) where: Base-Base interactions energy: -133.021 where: short stacking energy: -57.013 Base-Backbone interact. energy: -0.265 local terms energy: -71.234107 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -188.147462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.147462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.147462 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -59.396 Base-Backbone interact. energy: -0.265 local terms energy: -65.379123 where: bonds (distance) C4'-P energy: -6.845 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -15.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -105.230451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.230451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.230451 (E_RNA) where: Base-Base interactions energy: -51.607 where: short stacking energy: -35.984 Base-Backbone interact. energy: -0.040 local terms energy: -53.583283 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -88.990201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.990201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.990201 (E_RNA) where: Base-Base interactions energy: -37.797 where: short stacking energy: -25.363 Base-Backbone interact. energy: 0.121 local terms energy: -51.313688 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -9.767 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: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -98.385166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.385166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.385166 (E_RNA) where: Base-Base interactions energy: -42.320 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.237 local terms energy: -55.827842 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -250.699674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.699674 (E_RNA) where: Base-Base interactions energy: -168.361 where: short stacking energy: -70.128 Base-Backbone interact. energy: -0.331 local terms energy: -82.007518 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -22.640 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -228.254953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.254953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.254953 (E_RNA) where: Base-Base interactions energy: -149.269 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.138 local terms energy: -78.848153 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -200.483434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.483434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.483434 (E_RNA) where: Base-Base interactions energy: -128.708 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.504 local terms energy: -71.272050 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -229.929437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929437 (E_RNA) where: Base-Base interactions energy: -151.514 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.020 local terms energy: -78.395318 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -13.732 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -199.984397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.984397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.984397 (E_RNA) where: Base-Base interactions energy: -127.810 where: short stacking energy: -59.139 Base-Backbone interact. energy: -0.525 local terms energy: -71.649836 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -207.352654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.352654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.352654 (E_RNA) where: Base-Base interactions energy: -133.423 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.614 local terms energy: -73.315390 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -202.769684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.769684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.769684 (E_RNA) where: Base-Base interactions energy: -124.226 where: short stacking energy: -64.400 Base-Backbone interact. energy: -0.511 local terms energy: -78.032861 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -96.402485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.402485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.402485 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -37.358 Base-Backbone interact. energy: -0.154 local terms energy: -54.423080 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -8.857 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -86.598926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.598926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.598926 (E_RNA) where: Base-Base interactions energy: -34.403 where: short stacking energy: -21.153 Base-Backbone interact. energy: -0.107 local terms energy: -52.088439 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: 1.972 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: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -80.230790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.230790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.230790 (E_RNA) where: Base-Base interactions energy: -28.818 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.269 local terms energy: -51.143995 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: 0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -249.435188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.435188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.435188 (E_RNA) where: Base-Base interactions energy: -163.949 where: short stacking energy: -61.499 Base-Backbone interact. energy: -1.053 local terms energy: -84.432575 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -18.777 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: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -226.284729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.284729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284729 (E_RNA) where: Base-Base interactions energy: -137.012 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.971 local terms energy: -88.300962 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -21.178 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: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -208.635807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.635807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.635807 (E_RNA) where: Base-Base interactions energy: -132.870 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.080 local terms energy: -75.686519 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -224.045622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.045622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.045622 (E_RNA) where: Base-Base interactions energy: -147.252 where: short stacking energy: -70.700 Base-Backbone interact. energy: -1.147 local terms energy: -75.646805 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -208.307606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307606 (E_RNA) where: Base-Base interactions energy: -142.404 where: short stacking energy: -58.861 Base-Backbone interact. energy: -0.147 local terms energy: -65.755847 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -13.381 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -15.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -209.237174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.237174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.237174 (E_RNA) where: Base-Base interactions energy: -135.808 where: short stacking energy: -52.085 Base-Backbone interact. energy: -0.503 local terms energy: -72.926154 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -11.436 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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -193.521753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.521753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.521753 (E_RNA) where: Base-Base interactions energy: -112.518 where: short stacking energy: -47.274 Base-Backbone interact. energy: -0.456 local terms energy: -80.547708 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -102.729431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.729431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.729431 (E_RNA) where: Base-Base interactions energy: -32.266 where: short stacking energy: -22.126 Base-Backbone interact. energy: -0.135 local terms energy: -70.328411 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -95.569865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.569865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.569865 (E_RNA) where: Base-Base interactions energy: -38.180 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.742 local terms energy: -56.647891 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -9.968 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -89.938472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.938472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.938472 (E_RNA) where: Base-Base interactions energy: -28.932 where: short stacking energy: -27.926 Base-Backbone interact. energy: 0.493 local terms energy: -61.499607 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -5.684 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -244.212949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.212949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.212949 (E_RNA) where: Base-Base interactions energy: -155.256 where: short stacking energy: -80.993 Base-Backbone interact. energy: 0.871 local terms energy: -89.828344 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -22.008 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: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -235.063831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.063831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.063831 (E_RNA) where: Base-Base interactions energy: -159.223 where: short stacking energy: -64.348 Base-Backbone interact. energy: -0.384 local terms energy: -75.456990 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -18.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -228.923545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.923545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.923545 (E_RNA) where: Base-Base interactions energy: -147.550 where: short stacking energy: -63.648 Base-Backbone interact. energy: -0.337 local terms energy: -81.037116 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -215.783820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.783820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.783820 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -61.232 Base-Backbone interact. energy: -1.039 local terms energy: -73.822773 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -204.599762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.599762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.599762 (E_RNA) where: Base-Base interactions energy: -131.040 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.760 local terms energy: -72.799838 where: bonds (distance) C4'-P energy: -12.885 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -190.931809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.931809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.931809 (E_RNA) where: Base-Base interactions energy: -125.345 where: short stacking energy: -55.537 Base-Backbone interact. energy: -0.084 local terms energy: -65.503347 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -10.581 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -186.684081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.684081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.684081 (E_RNA) where: Base-Base interactions energy: -108.277 where: short stacking energy: -51.364 Base-Backbone interact. energy: -0.354 local terms energy: -78.052761 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -13.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -107.386286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.386286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.386286 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -38.639 Base-Backbone interact. energy: 1.877 local terms energy: -70.624065 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -85.684317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.684317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.684317 (E_RNA) where: Base-Base interactions energy: -24.691 where: short stacking energy: -24.691 Base-Backbone interact. energy: -0.421 local terms energy: -60.572735 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: 3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -93.794998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.794998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.794998 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -17.665 Base-Backbone interact. energy: -0.913 local terms energy: -55.979579 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -12.081 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -3.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -235.582888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.582888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.582888 (E_RNA) where: Base-Base interactions energy: -147.940 where: short stacking energy: -88.952 Base-Backbone interact. energy: 0.004 local terms energy: -87.646723 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -231.608782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.608782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.608782 (E_RNA) where: Base-Base interactions energy: -149.979 where: short stacking energy: -60.113 Base-Backbone interact. energy: 0.874 local terms energy: -82.503568 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -17.590 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -229.564703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.564703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.564703 (E_RNA) where: Base-Base interactions energy: -142.053 where: short stacking energy: -66.823 Base-Backbone interact. energy: -0.192 local terms energy: -87.319606 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -17.661 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -207.151022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.151022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.151022 (E_RNA) where: Base-Base interactions energy: -125.574 where: short stacking energy: -59.539 Base-Backbone interact. energy: -0.484 local terms energy: -81.093023 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -207.361575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.361575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.361575 (E_RNA) where: Base-Base interactions energy: -124.035 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.439 local terms energy: -82.887050 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -20.435 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: 59 Temperature: 1.150000 Total energy: -206.179237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.179237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.179237 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -63.365 Base-Backbone interact. energy: -0.073 local terms energy: -74.603124 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -188.667522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.667522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.667522 (E_RNA) where: Base-Base interactions energy: -113.859 where: short stacking energy: -50.385 Base-Backbone interact. energy: -0.243 local terms energy: -74.565673 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -107.374704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.374704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.374704 (E_RNA) where: Base-Base interactions energy: -39.547 where: short stacking energy: -34.453 Base-Backbone interact. energy: -0.004 local terms energy: -67.823404 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -106.893355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.893355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893355 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -26.058 Base-Backbone interact. energy: -0.335 local terms energy: -58.072799 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -90.131825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.131825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.131825 (E_RNA) where: Base-Base interactions energy: -37.851 where: short stacking energy: -18.860 Base-Backbone interact. energy: -0.431 local terms energy: -51.850284 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -0.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -240.047009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.047009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.047009 (E_RNA) where: Base-Base interactions energy: -153.553 where: short stacking energy: -72.188 Base-Backbone interact. energy: -1.180 local terms energy: -85.314090 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -19.513 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -248.809320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.809320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.809320 (E_RNA) where: Base-Base interactions energy: -159.473 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.181 local terms energy: -89.154548 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -16.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -235.702961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.702961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.702961 (E_RNA) where: Base-Base interactions energy: -159.663 where: short stacking energy: -68.429 Base-Backbone interact. energy: -0.589 local terms energy: -75.450763 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -21.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -205.294288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.294288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.294288 (E_RNA) where: Base-Base interactions energy: -130.295 where: short stacking energy: -58.384 Base-Backbone interact. energy: -0.177 local terms energy: -74.822140 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -15.192 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -197.668930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.668930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.668930 (E_RNA) where: Base-Base interactions energy: -123.175 where: short stacking energy: -62.217 Base-Backbone interact. energy: 0.063 local terms energy: -74.556552 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -202.732787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.732787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.732787 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -66.661 Base-Backbone interact. energy: -0.431 local terms energy: -72.684744 where: bonds (distance) C4'-P energy: -11.716 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -183.224973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.224973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.224973 (E_RNA) where: Base-Base interactions energy: -110.792 where: short stacking energy: -47.298 Base-Backbone interact. energy: -0.351 local terms energy: -72.082340 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -106.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.066117 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -48.156 Base-Backbone interact. energy: -0.437 local terms energy: -57.719073 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -9.696 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -101.063783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.063783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.063783 (E_RNA) where: Base-Base interactions energy: -46.887 where: short stacking energy: -36.040 Base-Backbone interact. energy: 0.047 local terms energy: -54.223996 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -100.586216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.586216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.586216 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.456 local terms energy: -59.799775 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -11.574 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -242.034724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.034724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.034724 (E_RNA) where: Base-Base interactions energy: -158.820 where: short stacking energy: -69.334 Base-Backbone interact. energy: -0.002 local terms energy: -83.212818 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -249.033874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.033874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.033874 (E_RNA) where: Base-Base interactions energy: -162.396 where: short stacking energy: -72.505 Base-Backbone interact. energy: -0.024 local terms energy: -86.613217 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -18.410 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: 61 Temperature: 1.000000 Total energy: -228.344269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.344269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.344269 (E_RNA) where: Base-Base interactions energy: -148.886 where: short stacking energy: -61.484 Base-Backbone interact. energy: -0.589 local terms energy: -78.869519 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -204.186281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.186281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.186281 (E_RNA) where: Base-Base interactions energy: -126.234 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.041 local terms energy: -77.911102 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -206.996369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.996369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.996369 (E_RNA) where: Base-Base interactions energy: -133.962 where: short stacking energy: -66.617 Base-Backbone interact. energy: -0.181 local terms energy: -72.852966 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -16.705 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: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -207.797320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.797320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.797320 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.049 local terms energy: -80.500350 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -16.596 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: 61 Temperature: 1.200000 Total energy: -189.557622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.557622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.557622 (E_RNA) where: Base-Base interactions energy: -115.798 where: short stacking energy: -57.679 Base-Backbone interact. energy: -0.054 local terms energy: -73.705710 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -14.596 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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -111.774154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.774154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.774154 (E_RNA) where: Base-Base interactions energy: -47.425 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.083 local terms energy: -64.266663 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -86.126469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.126469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.126469 (E_RNA) where: Base-Base interactions energy: -34.750 where: short stacking energy: -23.061 Base-Backbone interact. energy: 2.960 local terms energy: -54.336435 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: 9.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -103.771828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.771828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.771828 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -36.089 Base-Backbone interact. energy: -0.087 local terms energy: -53.765263 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -6.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -267.871912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.871912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.871912 (E_RNA) where: Base-Base interactions energy: -180.243 where: short stacking energy: -72.275 Base-Backbone interact. energy: -1.065 local terms energy: -86.564010 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -22.326 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -236.138143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.138143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.138143 (E_RNA) where: Base-Base interactions energy: -150.995 where: short stacking energy: -66.021 Base-Backbone interact. energy: -0.756 local terms energy: -84.387648 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -17.044 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: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -222.593328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.593328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.593328 (E_RNA) where: Base-Base interactions energy: -143.271 where: short stacking energy: -54.049 Base-Backbone interact. energy: -1.400 local terms energy: -77.921445 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -14.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -209.772517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.772517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772517 (E_RNA) where: Base-Base interactions energy: -127.275 where: short stacking energy: -54.874 Base-Backbone interact. energy: -0.541 local terms energy: -81.956613 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -17.395 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: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -200.388751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.388751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.388751 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -59.355 Base-Backbone interact. energy: -0.557 local terms energy: -76.425871 where: bonds (distance) C4'-P energy: -12.668 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -14.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -201.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.532519 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -64.602 Base-Backbone interact. energy: -0.967 local terms energy: -71.961327 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -14.361 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -191.435482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.435482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.435482 (E_RNA) where: Base-Base interactions energy: -112.177 where: short stacking energy: -47.966 Base-Backbone interact. energy: -0.011 local terms energy: -79.247700 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -15.149 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -16.848 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: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -101.505550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.505550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.505550 (E_RNA) where: Base-Base interactions energy: -48.417 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.181 local terms energy: -52.907221 where: bonds (distance) C4'-P energy: -9.420 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -9.132 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: 9, replica: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -81.434644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.434644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.434644 (E_RNA) where: Base-Base interactions energy: -25.441 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.082 local terms energy: -55.911912 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -98.962367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.962367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.962367 (E_RNA) where: Base-Base interactions energy: -33.866 where: short stacking energy: -19.622 Base-Backbone interact. energy: -0.542 local terms energy: -64.554975 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -259.336779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.336779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.336779 (E_RNA) where: Base-Base interactions energy: -178.054 where: short stacking energy: -74.193 Base-Backbone interact. energy: 1.350 local terms energy: -82.632860 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -12.738 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -20.509 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: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -228.148577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.148577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.148577 (E_RNA) where: Base-Base interactions energy: -142.469 where: short stacking energy: -62.738 Base-Backbone interact. energy: -1.090 local terms energy: -84.589788 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -232.805832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.805832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.805832 (E_RNA) where: Base-Base interactions energy: -144.365 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.677 local terms energy: -87.764116 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -18.390 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -212.364859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.364859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.364859 (E_RNA) where: Base-Base interactions energy: -133.888 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.058 local terms energy: -78.419364 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -12.449 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -222.898674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.898674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.898674 (E_RNA) where: Base-Base interactions energy: -142.685 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.767 local terms energy: -79.446622 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -10.995 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -194.310449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.310449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.310449 (E_RNA) where: Base-Base interactions energy: -127.252 where: short stacking energy: -61.545 Base-Backbone interact. energy: 0.585 local terms energy: -67.643103 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -18.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -196.283054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.283054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.283054 (E_RNA) where: Base-Base interactions energy: -119.667 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.286 local terms energy: -76.330180 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -12.403 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -90.839586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.839586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.839586 (E_RNA) where: Base-Base interactions energy: -35.015 where: short stacking energy: -27.711 Base-Backbone interact. energy: -0.034 local terms energy: -55.790859 where: bonds (distance) C4'-P energy: -12.553 bonds (distance) P-C4' energy: -13.977 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -102.860032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.860032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.860032 (E_RNA) where: Base-Base interactions energy: -47.027 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.126 local terms energy: -55.707337 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -13.807 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -8.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -86.310654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.310654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.310654 (E_RNA) where: Base-Base interactions energy: -36.745 where: short stacking energy: -22.578 Base-Backbone interact. energy: -1.209 local terms energy: -48.356794 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -0.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -270.951290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.951290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.951290 (E_RNA) where: Base-Base interactions energy: -186.831 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.933 local terms energy: -83.186839 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -20.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -216.048973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.048973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.048973 (E_RNA) where: Base-Base interactions energy: -138.426 where: short stacking energy: -66.518 Base-Backbone interact. energy: -0.904 local terms energy: -76.718465 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -219.354938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.354938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.354938 (E_RNA) where: Base-Base interactions energy: -135.991 where: short stacking energy: -65.828 Base-Backbone interact. energy: -0.336 local terms energy: -83.028034 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -214.588521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588521 (E_RNA) where: Base-Base interactions energy: -137.393 where: short stacking energy: -74.091 Base-Backbone interact. energy: -0.279 local terms energy: -76.916287 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -14.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -212.456184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.456184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.456184 (E_RNA) where: Base-Base interactions energy: -136.265 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.046 local terms energy: -76.145149 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -195.266610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.266610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.266610 (E_RNA) where: Base-Base interactions energy: -125.490 where: short stacking energy: -60.504 Base-Backbone interact. energy: -0.184 local terms energy: -69.592671 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -14.336 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -13.014 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: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -199.182116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.182116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.182116 (E_RNA) where: Base-Base interactions energy: -123.187 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.131 local terms energy: -75.863954 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -16.019 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: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -91.700966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.700966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700966 (E_RNA) where: Base-Base interactions energy: -31.362 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.350 local terms energy: -59.988228 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -9.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -104.663645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.663645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.663645 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -28.789 Base-Backbone interact. energy: -0.245 local terms energy: -63.840726 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -79.229565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.229565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.229565 (E_RNA) where: Base-Base interactions energy: -27.941 where: short stacking energy: -27.941 Base-Backbone interact. energy: 0.397 local terms energy: -51.685811 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -270.161045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.161045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.161045 (E_RNA) where: Base-Base interactions energy: -187.052 where: short stacking energy: -74.871 Base-Backbone interact. energy: -0.517 local terms energy: -82.591803 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -21.096 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -217.899426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.899426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.899426 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.017 local terms energy: -73.774218 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -18.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -211.786374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786374 (E_RNA) where: Base-Base interactions energy: -135.484 where: short stacking energy: -68.547 Base-Backbone interact. energy: -1.064 local terms energy: -75.238635 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -15.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -206.881386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.881386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.881386 (E_RNA) where: Base-Base interactions energy: -136.716 where: short stacking energy: -63.552 Base-Backbone interact. energy: -0.052 local terms energy: -70.113378 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -204.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417912 (E_RNA) where: Base-Base interactions energy: -130.920 where: short stacking energy: -52.897 Base-Backbone interact. energy: -0.434 local terms energy: -73.063185 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -12.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -181.310543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.310543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.310543 (E_RNA) where: Base-Base interactions energy: -110.454 where: short stacking energy: -52.741 Base-Backbone interact. energy: 0.140 local terms energy: -70.996668 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -191.231613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.231613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.231613 (E_RNA) where: Base-Base interactions energy: -113.421 where: short stacking energy: -55.873 Base-Backbone interact. energy: -0.562 local terms energy: -77.247892 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -14.248 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: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -110.440192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.440192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.440192 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -43.040 Base-Backbone interact. energy: -0.097 local terms energy: -66.005964 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -8.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -96.846437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.846437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.846437 (E_RNA) where: Base-Base interactions energy: -33.320 where: short stacking energy: -30.935 Base-Backbone interact. energy: -0.137 local terms energy: -63.389014 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -94.464651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.464651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.464651 (E_RNA) where: Base-Base interactions energy: -33.167 where: short stacking energy: -33.167 Base-Backbone interact. energy: 0.168 local terms energy: -61.465333 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -263.853341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.853341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.853341 (E_RNA) where: Base-Base interactions energy: -173.521 where: short stacking energy: -67.015 Base-Backbone interact. energy: -1.051 local terms energy: -89.281753 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -223.177309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.177309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.177309 (E_RNA) where: Base-Base interactions energy: -139.936 where: short stacking energy: -71.808 Base-Backbone interact. energy: 0.568 local terms energy: -83.809853 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -15.044 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: 66 Temperature: 1.000000 Total energy: -212.630400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.630400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.630400 (E_RNA) where: Base-Base interactions energy: -134.207 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.443 local terms energy: -77.980663 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -20.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -206.253079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.253079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.253079 (E_RNA) where: Base-Base interactions energy: -116.130 where: short stacking energy: -58.248 Base-Backbone interact. energy: -0.003 local terms energy: -90.119951 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -21.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -200.604957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.604957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.604957 (E_RNA) where: Base-Base interactions energy: -128.935 where: short stacking energy: -63.132 Base-Backbone interact. energy: -0.179 local terms energy: -71.491162 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -2.682 tors. eta vs tors. theta energy: -20.334 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -200.107666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.107666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.107666 (E_RNA) where: Base-Base interactions energy: -122.177 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.054 local terms energy: -77.876844 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -16.573 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -186.455767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.455767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.455767 (E_RNA) where: Base-Base interactions energy: -116.704 where: short stacking energy: -54.861 Base-Backbone interact. energy: -0.060 local terms energy: -69.691867 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -13.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -98.233834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.233834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.233834 (E_RNA) where: Base-Base interactions energy: -35.528 where: short stacking energy: -29.191 Base-Backbone interact. energy: -0.066 local terms energy: -62.640540 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -13.404 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -85.048060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.048060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.048060 (E_RNA) where: Base-Base interactions energy: -17.033 where: short stacking energy: -17.033 Base-Backbone interact. energy: -0.143 local terms energy: -67.871588 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -2.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -103.776074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776074 (E_RNA) where: Base-Base interactions energy: -40.772 where: short stacking energy: -31.406 Base-Backbone interact. energy: -0.555 local terms energy: -62.448630 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -10.124 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -3.310 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: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -267.790375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.790375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.790375 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -74.900 Base-Backbone interact. energy: 0.427 local terms energy: -77.398191 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -222.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.342309 (E_RNA) where: Base-Base interactions energy: -140.341 where: short stacking energy: -72.947 Base-Backbone interact. energy: -0.084 local terms energy: -81.917453 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -19.749 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: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -201.687844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687844 (E_RNA) where: Base-Base interactions energy: -123.517 where: short stacking energy: -57.289 Base-Backbone interact. energy: -0.111 local terms energy: -78.059530 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -12.698 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -202.127505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.127505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.127505 (E_RNA) where: Base-Base interactions energy: -125.376 where: short stacking energy: -56.559 Base-Backbone interact. energy: -0.270 local terms energy: -76.481109 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -215.056008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.056008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.056008 (E_RNA) where: Base-Base interactions energy: -127.947 where: short stacking energy: -59.622 Base-Backbone interact. energy: -0.219 local terms energy: -86.889432 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -205.874157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.874157 (E_RNA) where: Base-Base interactions energy: -126.287 where: short stacking energy: -54.953 Base-Backbone interact. energy: -0.011 local terms energy: -79.575409 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.911 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -180.863834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.863834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.863834 (E_RNA) where: Base-Base interactions energy: -107.905 where: short stacking energy: -51.945 Base-Backbone interact. energy: -0.163 local terms energy: -72.795343 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -102.610119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.610119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.610119 (E_RNA) where: Base-Base interactions energy: -50.031 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.008 local terms energy: -52.570942 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -13.580 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -6.542 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -91.252520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.252520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.252520 (E_RNA) where: Base-Base interactions energy: -33.198 where: short stacking energy: -33.198 Base-Backbone interact. energy: 0.323 local terms energy: -58.377287 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -89.505706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.505706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.505706 (E_RNA) where: Base-Base interactions energy: -30.841 where: short stacking energy: -30.620 Base-Backbone interact. energy: -0.121 local terms energy: -58.543264 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -271.249172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.249172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.249172 (E_RNA) where: Base-Base interactions energy: -184.640 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.815 local terms energy: -85.794190 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -22.922 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: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -232.673118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.673118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.673118 (E_RNA) where: Base-Base interactions energy: -144.129 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.303 local terms energy: -88.240977 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -23.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -205.693623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.693623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.693623 (E_RNA) where: Base-Base interactions energy: -126.739 where: short stacking energy: -60.941 Base-Backbone interact. energy: -0.102 local terms energy: -78.853482 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -13.484 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -201.107036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107036 (E_RNA) where: Base-Base interactions energy: -130.021 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.084 local terms energy: -71.001671 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -206.737119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.737119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.737119 (E_RNA) where: Base-Base interactions energy: -125.091 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.181 local terms energy: -81.465424 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -190.859621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.859621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.859621 (E_RNA) where: Base-Base interactions energy: -123.074 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.036 local terms energy: -67.748962 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -9.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -188.640016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.640016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.640016 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.208 local terms energy: -75.686641 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -16.523 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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -139.740714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.740714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.740714 (E_RNA) where: Base-Base interactions energy: -81.840 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.505 local terms energy: -57.396033 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -11.039 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -91.172034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.172034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.172034 (E_RNA) where: Base-Base interactions energy: -35.767 where: short stacking energy: -29.404 Base-Backbone interact. energy: -0.118 local terms energy: -55.286728 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: 0.841 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -84.875733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.875733 (E_RNA) where: Base-Base interactions energy: -32.557 where: short stacking energy: -29.657 Base-Backbone interact. energy: -0.139 local terms energy: -52.179847 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -11.082 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -270.797509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.797509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.797509 (E_RNA) where: Base-Base interactions energy: -192.109 where: short stacking energy: -76.148 Base-Backbone interact. energy: 0.177 local terms energy: -78.865723 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -18.078 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: 2, replica: 5 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -221.376062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.376062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.376062 (E_RNA) where: Base-Base interactions energy: -136.812 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.391 local terms energy: -84.173306 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -224.469264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.469264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.469264 (E_RNA) where: Base-Base interactions energy: -134.801 where: short stacking energy: -76.527 Base-Backbone interact. energy: -0.044 local terms energy: -89.624665 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -215.494815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.494815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.494815 (E_RNA) where: Base-Base interactions energy: -135.344 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.001 local terms energy: -80.150137 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -18.260 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: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -185.811849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.811849 (E_RNA) where: Base-Base interactions energy: -121.608 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.107 local terms energy: -64.095984 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -8.019 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -203.386979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.386979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386979 (E_RNA) where: Base-Base interactions energy: -128.963 where: short stacking energy: -62.205 Base-Backbone interact. energy: 0.668 local terms energy: -75.092276 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -14.021 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -200.384707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.384707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.384707 (E_RNA) where: Base-Base interactions energy: -115.191 where: short stacking energy: -59.063 Base-Backbone interact. energy: -0.074 local terms energy: -85.119935 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -157.347775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.347775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.347775 (E_RNA) where: Base-Base interactions energy: -97.121 where: short stacking energy: -44.559 Base-Backbone interact. energy: -0.591 local terms energy: -59.635016 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -101.473688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.473688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.473688 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -41.235 Base-Backbone interact. energy: -0.241 local terms energy: -55.634267 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -90.780355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.780355 (E_RNA) where: Base-Base interactions energy: -43.131 where: short stacking energy: -29.181 Base-Backbone interact. energy: 0.366 local terms energy: -48.015292 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -3.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -227.479367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.479367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.479367 (E_RNA) where: Base-Base interactions energy: -145.840 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.968 local terms energy: -80.670538 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -268.204617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.204617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.204617 (E_RNA) where: Base-Base interactions energy: -181.185 where: short stacking energy: -65.273 Base-Backbone interact. energy: -0.591 local terms energy: -86.428419 where: bonds (distance) C4'-P energy: -14.155 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -21.424 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: 70 Temperature: 1.000000 Total energy: -208.411541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.411541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.411541 (E_RNA) where: Base-Base interactions energy: -124.314 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.136 local terms energy: -83.961611 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -211.551444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.551444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.551444 (E_RNA) where: Base-Base interactions energy: -137.897 where: short stacking energy: -72.038 Base-Backbone interact. energy: 0.192 local terms energy: -73.846125 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -197.656819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.656819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656819 (E_RNA) where: Base-Base interactions energy: -126.521 where: short stacking energy: -63.248 Base-Backbone interact. energy: -0.108 local terms energy: -71.027642 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -190.077704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.077704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.077704 (E_RNA) where: Base-Base interactions energy: -109.520 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.148 local terms energy: -80.410244 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -190.916586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.916586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.916586 (E_RNA) where: Base-Base interactions energy: -113.501 where: short stacking energy: -45.227 Base-Backbone interact. energy: -0.170 local terms energy: -77.246223 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -11.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -165.250256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.250256 (E_RNA) where: Base-Base interactions energy: -108.858 where: short stacking energy: -50.816 Base-Backbone interact. energy: -0.602 local terms energy: -55.789629 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -8.874 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -83.318078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.318078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.318078 (E_RNA) where: Base-Base interactions energy: -28.272 where: short stacking energy: -28.272 Base-Backbone interact. energy: 0.016 local terms energy: -55.062530 where: bonds (distance) C4'-P energy: -5.275 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -89.079172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.079172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.079172 (E_RNA) where: Base-Base interactions energy: -29.419 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.179 local terms energy: -59.480594 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -226.869124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.869124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.869124 (E_RNA) where: Base-Base interactions energy: -146.217 where: short stacking energy: -73.731 Base-Backbone interact. energy: 0.336 local terms energy: -80.988212 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -19.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -269.599637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599637 (E_RNA) where: Base-Base interactions energy: -188.195 where: short stacking energy: -70.879 Base-Backbone interact. energy: -0.383 local terms energy: -81.021281 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -17.075 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -218.725969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.725969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.725969 (E_RNA) where: Base-Base interactions energy: -133.344 where: short stacking energy: -63.442 Base-Backbone interact. energy: -0.003 local terms energy: -85.378267 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -210.368178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.368178 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -65.777 Base-Backbone interact. energy: -0.036 local terms energy: -78.355645 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -19.834 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -201.618168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.618168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.618168 (E_RNA) where: Base-Base interactions energy: -123.902 where: short stacking energy: -60.989 Base-Backbone interact. energy: -0.094 local terms energy: -77.622306 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -11.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -211.717665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.717665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.717665 (E_RNA) where: Base-Base interactions energy: -131.006 where: short stacking energy: -64.327 Base-Backbone interact. energy: 1.925 local terms energy: -82.636735 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -192.626776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.626776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.626776 (E_RNA) where: Base-Base interactions energy: -120.117 where: short stacking energy: -59.761 Base-Backbone interact. energy: -0.266 local terms energy: -72.244532 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -15.163 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: 71 Temperature: 1.250000 Total energy: -169.894486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.894486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.894486 (E_RNA) where: Base-Base interactions energy: -102.578 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.333 local terms energy: -66.984117 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -115.525846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.525846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.525846 (E_RNA) where: Base-Base interactions energy: -39.933 where: short stacking energy: -25.204 Base-Backbone interact. energy: -1.250 local terms energy: -74.342886 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -78.058187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.058187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.058187 (E_RNA) where: Base-Base interactions energy: -21.576 where: short stacking energy: -21.576 Base-Backbone interact. energy: -0.501 local terms energy: -55.981490 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -8.488 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: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -280.280716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.280716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.280716 (E_RNA) where: Base-Base interactions energy: -193.323 where: short stacking energy: -81.463 Base-Backbone interact. energy: 1.278 local terms energy: -88.236366 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -229.751935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.751935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.751935 (E_RNA) where: Base-Base interactions energy: -145.551 where: short stacking energy: -75.068 Base-Backbone interact. energy: -0.281 local terms energy: -83.919939 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -214.109653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.109653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.109653 (E_RNA) where: Base-Base interactions energy: -138.922 where: short stacking energy: -71.514 Base-Backbone interact. energy: -2.265 local terms energy: -72.922058 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -12.483 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -207.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960348 (E_RNA) where: Base-Base interactions energy: -125.086 where: short stacking energy: -59.105 Base-Backbone interact. energy: 0.231 local terms energy: -83.104743 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -206.690680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.690680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.690680 (E_RNA) where: Base-Base interactions energy: -123.961 where: short stacking energy: -64.243 Base-Backbone interact. energy: -0.689 local terms energy: -82.040711 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -203.296387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.296387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.296387 (E_RNA) where: Base-Base interactions energy: -129.468 where: short stacking energy: -50.741 Base-Backbone interact. energy: -0.363 local terms energy: -73.465419 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -180.336921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.336921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.336921 (E_RNA) where: Base-Base interactions energy: -117.594 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.446 local terms energy: -62.296744 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -8.039 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -127.107117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.107117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.107117 (E_RNA) where: Base-Base interactions energy: -74.235 where: short stacking energy: -38.728 Base-Backbone interact. energy: -0.382 local terms energy: -52.490283 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -6.157 tors. eta vs tors. theta energy: -4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -89.031649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.031649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.031649 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -35.704 Base-Backbone interact. energy: -0.122 local terms energy: -52.224538 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -1.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -78.151738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.151738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.151738 (E_RNA) where: Base-Base interactions energy: -24.527 where: short stacking energy: -13.140 Base-Backbone interact. energy: -0.402 local terms energy: -53.223150 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -11.793 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: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -267.123727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.123727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.123727 (E_RNA) where: Base-Base interactions energy: -180.157 where: short stacking energy: -73.364 Base-Backbone interact. energy: -0.895 local terms energy: -86.072408 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -20.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -232.078124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.078124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.078124 (E_RNA) where: Base-Base interactions energy: -157.296 where: short stacking energy: -72.618 Base-Backbone interact. energy: -0.112 local terms energy: -74.670029 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -14.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -217.584385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.584385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.584385 (E_RNA) where: Base-Base interactions energy: -133.732 where: short stacking energy: -67.196 Base-Backbone interact. energy: -0.347 local terms energy: -83.505599 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -203.143017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.143017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.143017 (E_RNA) where: Base-Base interactions energy: -127.927 where: short stacking energy: -55.589 Base-Backbone interact. energy: -0.180 local terms energy: -75.035421 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -12.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -203.454547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.454547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.454547 (E_RNA) where: Base-Base interactions energy: -130.772 where: short stacking energy: -63.368 Base-Backbone interact. energy: -0.902 local terms energy: -71.780021 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -207.741520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.741520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.741520 (E_RNA) where: Base-Base interactions energy: -135.260 where: short stacking energy: -64.115 Base-Backbone interact. energy: -0.224 local terms energy: -72.256933 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -173.979674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.979674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.979674 (E_RNA) where: Base-Base interactions energy: -107.151 where: short stacking energy: -48.460 Base-Backbone interact. energy: -1.127 local terms energy: -65.702158 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -101.745947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.745947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.745947 (E_RNA) where: Base-Base interactions energy: -42.760 where: short stacking energy: -27.641 Base-Backbone interact. energy: -0.254 local terms energy: -58.731985 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -0.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -86.481133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.481133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.481133 (E_RNA) where: Base-Base interactions energy: -32.443 where: short stacking energy: -31.391 Base-Backbone interact. energy: -0.138 local terms energy: -53.900670 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -12.240 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: 4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -85.430657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.430657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.430657 (E_RNA) where: Base-Base interactions energy: -23.562 where: short stacking energy: -20.525 Base-Backbone interact. energy: -0.197 local terms energy: -61.671233 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -254.862468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.862468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.862468 (E_RNA) where: Base-Base interactions energy: -167.002 where: short stacking energy: -64.536 Base-Backbone interact. energy: -0.617 local terms energy: -87.243153 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -232.288948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.288948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.288948 (E_RNA) where: Base-Base interactions energy: -153.785 where: short stacking energy: -61.888 Base-Backbone interact. energy: -0.286 local terms energy: -78.217658 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -220.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.784387 (E_RNA) where: Base-Base interactions energy: -143.901 where: short stacking energy: -68.328 Base-Backbone interact. energy: -0.283 local terms energy: -76.600446 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -204.011749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.011749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.011749 (E_RNA) where: Base-Base interactions energy: -129.288 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.019 local terms energy: -74.704659 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -202.011223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.011223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.011223 (E_RNA) where: Base-Base interactions energy: -126.503 where: short stacking energy: -68.294 Base-Backbone interact. energy: -0.722 local terms energy: -74.786018 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -199.208314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.208314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.208314 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -61.005 Base-Backbone interact. energy: -0.693 local terms energy: -78.353834 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -99.256514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256514 (E_RNA) where: Base-Base interactions energy: -36.106 where: short stacking energy: -36.106 Base-Backbone interact. energy: -0.191 local terms energy: -62.959652 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -5.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -175.047943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.047943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.047943 (E_RNA) where: Base-Base interactions energy: -112.683 where: short stacking energy: -60.654 Base-Backbone interact. energy: -0.131 local terms energy: -62.233900 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -11.245 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -90.530421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.530421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.530421 (E_RNA) where: Base-Base interactions energy: -31.881 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.364 local terms energy: -58.285153 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -10.559 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -6.259 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -82.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.908204 (E_RNA) where: Base-Base interactions energy: -25.317 where: short stacking energy: -25.317 Base-Backbone interact. energy: -0.278 local terms energy: -57.312664 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: 0.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -261.590034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.590034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.590034 (E_RNA) where: Base-Base interactions energy: -174.747 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.545 local terms energy: -86.298157 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -212.015653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.015653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.015653 (E_RNA) where: Base-Base interactions energy: -130.651 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.883 local terms energy: -80.481069 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -17.749 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -213.072934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.072934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.072934 (E_RNA) where: Base-Base interactions energy: -130.759 where: short stacking energy: -65.334 Base-Backbone interact. energy: -2.432 local terms energy: -79.881188 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -222.277701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.277701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.277701 (E_RNA) where: Base-Base interactions energy: -144.026 where: short stacking energy: -65.355 Base-Backbone interact. energy: -0.001 local terms energy: -78.251041 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -204.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.515290 (E_RNA) where: Base-Base interactions energy: -127.404 where: short stacking energy: -62.906 Base-Backbone interact. energy: -0.486 local terms energy: -76.625658 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -198.047577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.047577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.047577 (E_RNA) where: Base-Base interactions energy: -114.624 where: short stacking energy: -52.187 Base-Backbone interact. energy: -0.005 local terms energy: -83.419299 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -20.224 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: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -116.606321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.606321 (E_RNA) where: Base-Base interactions energy: -55.751 where: short stacking energy: -40.883 Base-Backbone interact. energy: 2.199 local terms energy: -63.054366 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -105.826724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.826724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.826724 (E_RNA) where: Base-Base interactions energy: -48.156 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.380 local terms energy: -57.291300 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -12.741 flat angles P-C4'-P energy: -9.700 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -157.921086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.921086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.921086 (E_RNA) where: Base-Base interactions energy: -98.650 where: short stacking energy: -46.395 Base-Backbone interact. energy: 0.440 local terms energy: -59.710274 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -80.222605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.222605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.222605 (E_RNA) where: Base-Base interactions energy: -27.928 where: short stacking energy: -27.422 Base-Backbone interact. energy: -0.258 local terms energy: -52.035933 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -13.074 flat angles P-C4'-P energy: -9.717 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -265.918674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.918674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.918674 (E_RNA) where: Base-Base interactions energy: -176.558 where: short stacking energy: -80.507 Base-Backbone interact. energy: -0.611 local terms energy: -88.749551 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -12.182 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: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -216.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.458133 (E_RNA) where: Base-Base interactions energy: -140.701 where: short stacking energy: -60.816 Base-Backbone interact. energy: -0.061 local terms energy: -75.695909 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -12.860 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -207.340844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.340844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.340844 (E_RNA) where: Base-Base interactions energy: -120.106 where: short stacking energy: -60.299 Base-Backbone interact. energy: -0.010 local terms energy: -87.224999 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -19.147 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: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -210.156513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.156513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.156513 (E_RNA) where: Base-Base interactions energy: -126.846 where: short stacking energy: -64.590 Base-Backbone interact. energy: -0.713 local terms energy: -82.597466 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -199.317159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.317159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.317159 (E_RNA) where: Base-Base interactions energy: -122.127 where: short stacking energy: -62.733 Base-Backbone interact. energy: -0.008 local terms energy: -77.181923 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -13.507 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -191.097266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.097266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.097266 (E_RNA) where: Base-Base interactions energy: -117.080 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.299 local terms energy: -73.718933 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -111.521964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.521964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.521964 (E_RNA) where: Base-Base interactions energy: -44.277 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.037 local terms energy: -67.207888 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -5.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -113.861614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.861614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.861614 (E_RNA) where: Base-Base interactions energy: -44.798 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.908 local terms energy: -68.155065 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -2.625 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: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -94.563802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.563802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.563802 (E_RNA) where: Base-Base interactions energy: -38.867 where: short stacking energy: -27.812 Base-Backbone interact. energy: 3.410 local terms energy: -59.106927 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -10.410 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: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -135.613873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.613873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.613873 (E_RNA) where: Base-Base interactions energy: -73.754 where: short stacking energy: -30.236 Base-Backbone interact. energy: -0.113 local terms energy: -61.747241 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -2.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -262.207254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.207254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.207254 (E_RNA) where: Base-Base interactions energy: -166.075 where: short stacking energy: -73.929 Base-Backbone interact. energy: -0.724 local terms energy: -95.408276 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -216.907787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.907787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.907787 (E_RNA) where: Base-Base interactions energy: -137.688 where: short stacking energy: -66.220 Base-Backbone interact. energy: -0.130 local terms energy: -79.090092 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -20.331 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: 3, replica: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -216.516184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.516184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.516184 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.417 local terms energy: -82.415407 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -212.611163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.611163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.611163 (E_RNA) where: Base-Base interactions energy: -130.715 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.036 local terms energy: -81.860142 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -196.775973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.775973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.775973 (E_RNA) where: Base-Base interactions energy: -121.603 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.014 local terms energy: -75.159018 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -192.497148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.497148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.497148 (E_RNA) where: Base-Base interactions energy: -116.297 where: short stacking energy: -44.668 Base-Backbone interact. energy: -0.174 local terms energy: -76.025732 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -102.247282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.247282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.247282 (E_RNA) where: Base-Base interactions energy: -39.204 where: short stacking energy: -29.686 Base-Backbone interact. energy: -0.260 local terms energy: -62.782727 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -133.199358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.199358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.199358 (E_RNA) where: Base-Base interactions energy: -71.610 where: short stacking energy: -28.525 Base-Backbone interact. energy: -0.469 local terms energy: -61.120018 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -0.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -88.831840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.831840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.831840 (E_RNA) where: Base-Base interactions energy: -31.078 where: short stacking energy: -22.959 Base-Backbone interact. energy: -0.087 local terms energy: -57.666216 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -12.641 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: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -135.969196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.969196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.969196 (E_RNA) where: Base-Base interactions energy: -79.769 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.706 local terms energy: -55.494339 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -224.568433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.568433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.568433 (E_RNA) where: Base-Base interactions energy: -134.686 where: short stacking energy: -70.375 Base-Backbone interact. energy: -0.906 local terms energy: -88.976411 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -271.473021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.473021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.473021 (E_RNA) where: Base-Base interactions energy: -185.802 where: short stacking energy: -74.801 Base-Backbone interact. energy: 0.045 local terms energy: -85.716241 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -22.597 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -211.414346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.414346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.414346 (E_RNA) where: Base-Base interactions energy: -134.350 where: short stacking energy: -71.653 Base-Backbone interact. energy: -0.778 local terms energy: -76.285656 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -217.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.243306 (E_RNA) where: Base-Base interactions energy: -128.825 where: short stacking energy: -70.130 Base-Backbone interact. energy: 0.834 local terms energy: -89.252329 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -217.346246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.346246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.346246 (E_RNA) where: Base-Base interactions energy: -138.116 where: short stacking energy: -66.935 Base-Backbone interact. energy: -0.177 local terms energy: -79.052845 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -20.393 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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -196.995702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.995702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.995702 (E_RNA) where: Base-Base interactions energy: -125.851 where: short stacking energy: -59.024 Base-Backbone interact. energy: -0.087 local terms energy: -71.057429 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -174.255669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.255669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.255669 (E_RNA) where: Base-Base interactions energy: -106.484 where: short stacking energy: -54.141 Base-Backbone interact. energy: -0.873 local terms energy: -66.898899 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.578 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: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -96.588060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.588060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.588060 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -26.943 Base-Backbone interact. energy: 0.232 local terms energy: -60.614312 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: 0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -128.617154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.617154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.617154 (E_RNA) where: Base-Base interactions energy: -72.184 where: short stacking energy: -42.798 Base-Backbone interact. energy: 0.213 local terms energy: -56.645959 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -7.650 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: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -82.994802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.994802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.994802 (E_RNA) where: Base-Base interactions energy: -42.980 where: short stacking energy: -32.818 Base-Backbone interact. energy: -0.695 local terms energy: -39.319657 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -0.179 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -224.767201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.767201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.767201 (E_RNA) where: Base-Base interactions energy: -134.797 where: short stacking energy: -70.153 Base-Backbone interact. energy: -0.345 local terms energy: -89.625980 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -20.534 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: 79 Temperature: 0.950000 Total energy: -256.190545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.190545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.190545 (E_RNA) where: Base-Base interactions energy: -178.031 where: short stacking energy: -66.836 Base-Backbone interact. energy: -0.018 local terms energy: -78.140864 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -19.375 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: 79 Temperature: 1.000000 Total energy: -214.043411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.043411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.043411 (E_RNA) where: Base-Base interactions energy: -130.171 where: short stacking energy: -60.435 Base-Backbone interact. energy: 0.174 local terms energy: -84.046560 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -215.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.379155 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.082 local terms energy: -86.528641 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -24.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -206.347870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.347870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.347870 (E_RNA) where: Base-Base interactions energy: -130.523 where: short stacking energy: -64.761 Base-Backbone interact. energy: -0.151 local terms energy: -75.673257 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -182.750808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.750808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.750808 (E_RNA) where: Base-Base interactions energy: -111.615 where: short stacking energy: -62.241 Base-Backbone interact. energy: -0.734 local terms energy: -70.401621 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -185.851356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.851356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.851356 (E_RNA) where: Base-Base interactions energy: -119.623 where: short stacking energy: -58.659 Base-Backbone interact. energy: -0.245 local terms energy: -65.983420 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -12.877 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -162.132587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.132587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.132587 (E_RNA) where: Base-Base interactions energy: -102.871 where: short stacking energy: -40.341 Base-Backbone interact. energy: -0.331 local terms energy: -58.930907 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: 1.577 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -85.686108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.686108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.686108 (E_RNA) where: Base-Base interactions energy: -33.236 where: short stacking energy: -26.066 Base-Backbone interact. energy: -0.180 local terms energy: -52.269482 where: bonds (distance) C4'-P energy: -12.093 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -81.567173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.567173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.567173 (E_RNA) where: Base-Base interactions energy: -36.970 where: short stacking energy: -36.839 Base-Backbone interact. energy: 0.532 local terms energy: -45.129742 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -0.741 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -272.403777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.403777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.403777 (E_RNA) where: Base-Base interactions energy: -198.016 where: short stacking energy: -74.576 Base-Backbone interact. energy: -0.428 local terms energy: -73.959823 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -18.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -233.980829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.980829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980829 (E_RNA) where: Base-Base interactions energy: -153.141 where: short stacking energy: -73.655 Base-Backbone interact. energy: -0.203 local terms energy: -80.637097 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -18.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -227.004637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.004637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.004637 (E_RNA) where: Base-Base interactions energy: -142.958 where: short stacking energy: -74.643 Base-Backbone interact. energy: 0.314 local terms energy: -84.360161 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -23.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -209.370971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.370971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.370971 (E_RNA) where: Base-Base interactions energy: -133.349 where: short stacking energy: -74.261 Base-Backbone interact. energy: -0.001 local terms energy: -76.021805 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -20.761 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: 80 Temperature: 1.100000 Total energy: -217.875793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.875793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.875793 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -77.034 Base-Backbone interact. energy: -0.099 local terms energy: -79.128029 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -183.239739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.239739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.239739 (E_RNA) where: Base-Base interactions energy: -116.519 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.121 local terms energy: -66.599158 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -191.277250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.277250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.277250 (E_RNA) where: Base-Base interactions energy: -116.395 where: short stacking energy: -55.618 Base-Backbone interact. energy: -0.749 local terms energy: -74.134100 where: bonds (distance) C4'-P energy: -9.278 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -18.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -172.111385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.111385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.111385 (E_RNA) where: Base-Base interactions energy: -106.868 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.690 local terms energy: -64.553118 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -4.062 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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -96.106949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.106949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.106949 (E_RNA) where: Base-Base interactions energy: -42.255 where: short stacking energy: -21.210 Base-Backbone interact. energy: -0.097 local terms energy: -53.754791 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: 3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -80.943920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.943920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.943920 (E_RNA) where: Base-Base interactions energy: -26.762 where: short stacking energy: -26.762 Base-Backbone interact. energy: -0.758 local terms energy: -53.424181 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -6.824 tors. eta vs tors. theta energy: 2.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -273.992919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.992919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.992919 (E_RNA) where: Base-Base interactions energy: -181.855 where: short stacking energy: -75.643 Base-Backbone interact. energy: -0.107 local terms energy: -92.031675 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -21.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -236.892359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.892359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.892359 (E_RNA) where: Base-Base interactions energy: -147.525 where: short stacking energy: -67.906 Base-Backbone interact. energy: -0.048 local terms energy: -89.319404 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -214.293883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.293883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.293883 (E_RNA) where: Base-Base interactions energy: -138.290 where: short stacking energy: -64.734 Base-Backbone interact. energy: 0.100 local terms energy: -76.103372 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.853 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: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -222.418818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.418818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.418818 (E_RNA) where: Base-Base interactions energy: -134.191 where: short stacking energy: -72.054 Base-Backbone interact. energy: -0.005 local terms energy: -88.222846 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -20.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -199.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.246088 (E_RNA) where: Base-Base interactions energy: -127.704 where: short stacking energy: -58.087 Base-Backbone interact. energy: -0.579 local terms energy: -70.963565 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -13.164 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: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -182.854387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.854387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.854387 (E_RNA) where: Base-Base interactions energy: -120.560 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.485 local terms energy: -61.809262 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -176.241819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.241819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.241819 (E_RNA) where: Base-Base interactions energy: -110.191 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.989 local terms energy: -65.062182 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -163.443249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.443249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.443249 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -45.497 Base-Backbone interact. energy: -0.139 local terms energy: -53.693497 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -10.616 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -7.257 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: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -104.144878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.144878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144878 (E_RNA) where: Base-Base interactions energy: -42.737 where: short stacking energy: -32.578 Base-Backbone interact. energy: -0.292 local terms energy: -61.115017 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -7.856 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -82.870721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.870721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.870721 (E_RNA) where: Base-Base interactions energy: -28.432 where: short stacking energy: -17.065 Base-Backbone interact. energy: -0.223 local terms energy: -54.215294 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -274.990722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.990722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.990722 (E_RNA) where: Base-Base interactions energy: -188.285 where: short stacking energy: -70.941 Base-Backbone interact. energy: 1.237 local terms energy: -87.943054 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -19.541 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: 82 Temperature: 0.950000 Total energy: -229.006952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.006952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.006952 (E_RNA) where: Base-Base interactions energy: -143.696 where: short stacking energy: -71.254 Base-Backbone interact. energy: -0.122 local terms energy: -85.188943 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -218.403484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.403484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.403484 (E_RNA) where: Base-Base interactions energy: -134.289 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.678 local terms energy: -83.435662 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -16.751 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: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -206.421195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.421195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.421195 (E_RNA) where: Base-Base interactions energy: -128.896 where: short stacking energy: -69.443 Base-Backbone interact. energy: -0.059 local terms energy: -77.466367 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -213.558274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.558274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.558274 (E_RNA) where: Base-Base interactions energy: -133.936 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.123 local terms energy: -79.499349 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -199.309800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.309800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.309800 (E_RNA) where: Base-Base interactions energy: -124.955 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.293 local terms energy: -74.062123 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -189.061257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.061257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.061257 (E_RNA) where: Base-Base interactions energy: -118.064 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.004 local terms energy: -70.993999 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -166.892049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.892049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.892049 (E_RNA) where: Base-Base interactions energy: -97.124 where: short stacking energy: -40.274 Base-Backbone interact. energy: -0.243 local terms energy: -69.524896 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -10.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -98.530051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.530051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530051 (E_RNA) where: Base-Base interactions energy: -43.601 where: short stacking energy: -24.816 Base-Backbone interact. energy: -0.231 local terms energy: -54.698020 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -2.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -108.655150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.655150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.655150 (E_RNA) where: Base-Base interactions energy: -61.428 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.135 local terms energy: -47.091410 where: bonds (distance) C4'-P energy: -12.725 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -269.436102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.436102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.436102 (E_RNA) where: Base-Base interactions energy: -179.567 where: short stacking energy: -75.433 Base-Backbone interact. energy: 0.562 local terms energy: -90.431271 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -222.758585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.758585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.758585 (E_RNA) where: Base-Base interactions energy: -137.381 where: short stacking energy: -65.093 Base-Backbone interact. energy: -0.227 local terms energy: -85.150547 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -217.728290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.728290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.728290 (E_RNA) where: Base-Base interactions energy: -142.497 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.290 local terms energy: -74.941382 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -12.614 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -206.019913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.019913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.019913 (E_RNA) where: Base-Base interactions energy: -127.636 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.178 local terms energy: -78.206189 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -14.574 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: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -207.727893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.727893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727893 (E_RNA) where: Base-Base interactions energy: -126.491 where: short stacking energy: -63.102 Base-Backbone interact. energy: -0.627 local terms energy: -80.610646 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -15.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -202.642148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.642148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.642148 (E_RNA) where: Base-Base interactions energy: -126.789 where: short stacking energy: -57.687 Base-Backbone interact. energy: -0.521 local terms energy: -75.331488 where: bonds (distance) C4'-P energy: -16.109 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -9.684 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: 83 Temperature: 1.200000 Total energy: -182.155341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.155341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.155341 (E_RNA) where: Base-Base interactions energy: -109.032 where: short stacking energy: -47.213 Base-Backbone interact. energy: 0.307 local terms energy: -73.429800 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -150.683951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.683951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.683951 (E_RNA) where: Base-Base interactions energy: -86.045 where: short stacking energy: -38.925 Base-Backbone interact. energy: -0.366 local terms energy: -64.272741 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -85.187169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.187169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.187169 (E_RNA) where: Base-Base interactions energy: -28.011 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.100 local terms energy: -57.076232 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -2.243 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -110.708723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.708723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.708723 (E_RNA) where: Base-Base interactions energy: -73.880 where: short stacking energy: -20.633 Base-Backbone interact. energy: 1.704 local terms energy: -38.533076 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -12.851 flat angles C4'-P-C4' energy: -6.745 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: 1.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -273.356157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.356157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.356157 (E_RNA) where: Base-Base interactions energy: -183.859 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.723 local terms energy: -88.773718 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -23.945 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -219.825052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.825052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.825052 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.663 local terms energy: -81.588486 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -216.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.353975 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.144 local terms energy: -72.442170 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -15.950 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -214.801422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.801422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.801422 (E_RNA) where: Base-Base interactions energy: -135.617 where: short stacking energy: -61.215 Base-Backbone interact. energy: -0.067 local terms energy: -79.117223 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -209.669983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.669983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.669983 (E_RNA) where: Base-Base interactions energy: -128.393 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.117 local terms energy: -81.159952 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -14.829 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -202.721764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.721764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.721764 (E_RNA) where: Base-Base interactions energy: -117.008 where: short stacking energy: -58.771 Base-Backbone interact. energy: -0.015 local terms energy: -85.698567 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -22.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -175.732710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.732710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.732710 (E_RNA) where: Base-Base interactions energy: -108.894 where: short stacking energy: -55.594 Base-Backbone interact. energy: -1.252 local terms energy: -65.586960 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -8.168 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -10.870 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -186.783917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.783917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.783917 (E_RNA) where: Base-Base interactions energy: -107.521 where: short stacking energy: -53.300 Base-Backbone interact. energy: -0.861 local terms energy: -78.401924 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -101.444683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.444683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.444683 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -36.507 Base-Backbone interact. energy: -1.107 local terms energy: -62.688793 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -83.696700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.696700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.696700 (E_RNA) where: Base-Base interactions energy: -30.781 where: short stacking energy: -23.384 Base-Backbone interact. energy: -0.072 local terms energy: -52.843612 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -259.685221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.685221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.685221 (E_RNA) where: Base-Base interactions energy: -173.322 where: short stacking energy: -68.063 Base-Backbone interact. energy: -1.100 local terms energy: -85.263318 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -222.406187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.406187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.406187 (E_RNA) where: Base-Base interactions energy: -143.252 where: short stacking energy: -68.014 Base-Backbone interact. energy: -0.040 local terms energy: -79.114555 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -214.988197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.988197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.988197 (E_RNA) where: Base-Base interactions energy: -136.537 where: short stacking energy: -71.768 Base-Backbone interact. energy: -0.700 local terms energy: -77.750677 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -18.414 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: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -202.373896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.373896 (E_RNA) where: Base-Base interactions energy: -128.942 where: short stacking energy: -60.080 Base-Backbone interact. energy: -0.064 local terms energy: -73.368047 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -205.333047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.333047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.333047 (E_RNA) where: Base-Base interactions energy: -124.925 where: short stacking energy: -55.489 Base-Backbone interact. energy: 0.538 local terms energy: -80.946475 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -15.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -210.151580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.151580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.151580 (E_RNA) where: Base-Base interactions energy: -136.675 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.130 local terms energy: -73.346702 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -185.421559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.421559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.421559 (E_RNA) where: Base-Base interactions energy: -112.665 where: short stacking energy: -61.383 Base-Backbone interact. energy: -0.097 local terms energy: -72.659283 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -189.336225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.336225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.336225 (E_RNA) where: Base-Base interactions energy: -113.688 where: short stacking energy: -53.214 Base-Backbone interact. energy: -0.915 local terms energy: -74.733843 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -119.344321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.344321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.344321 (E_RNA) where: Base-Base interactions energy: -52.906 where: short stacking energy: -42.681 Base-Backbone interact. energy: -0.511 local terms energy: -65.926554 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -7.156 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: 85 Temperature: 1.350000 Total energy: -93.302044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302044 (E_RNA) where: Base-Base interactions energy: -36.301 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.055 local terms energy: -56.945791 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -269.377174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.377174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.377174 (E_RNA) where: Base-Base interactions energy: -173.874 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.535 local terms energy: -94.968039 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -225.917875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.917875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.917875 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -73.428 Base-Backbone interact. energy: -0.246 local terms energy: -73.668411 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -216.596247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.596247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596247 (E_RNA) where: Base-Base interactions energy: -130.048 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.251 local terms energy: -86.296887 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -20.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -211.016239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.016239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.016239 (E_RNA) where: Base-Base interactions energy: -127.001 where: short stacking energy: -65.554 Base-Backbone interact. energy: -0.127 local terms energy: -83.888320 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -200.247226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.247226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.247226 (E_RNA) where: Base-Base interactions energy: -126.558 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.411 local terms energy: -73.278073 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -8.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -195.695275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.695275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.695275 (E_RNA) where: Base-Base interactions energy: -120.588 where: short stacking energy: -63.246 Base-Backbone interact. energy: -1.350 local terms energy: -73.757695 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -16.401 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: 86 Temperature: 1.200000 Total energy: -178.537988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.537988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.537988 (E_RNA) where: Base-Base interactions energy: -117.600 where: short stacking energy: -46.843 Base-Backbone interact. energy: -0.320 local terms energy: -60.618068 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -181.951013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.951013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.951013 (E_RNA) where: Base-Base interactions energy: -115.631 where: short stacking energy: -58.285 Base-Backbone interact. energy: -0.093 local terms energy: -66.227061 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -11.684 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: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -86.001750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.001750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.001750 (E_RNA) where: Base-Base interactions energy: -31.079 where: short stacking energy: -23.046 Base-Backbone interact. energy: -0.337 local terms energy: -54.585874 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -11.093 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -1.598 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -113.461171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.461171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.461171 (E_RNA) where: Base-Base interactions energy: -60.956 where: short stacking energy: -33.165 Base-Backbone interact. energy: -0.340 local terms energy: -52.164979 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -269.455627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.455627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.455627 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -72.874 Base-Backbone interact. energy: 0.504 local terms energy: -86.627743 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -22.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -232.048847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.048847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.048847 (E_RNA) where: Base-Base interactions energy: -145.849 where: short stacking energy: -78.761 Base-Backbone interact. energy: -0.156 local terms energy: -86.043611 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -203.838444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.838444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.838444 (E_RNA) where: Base-Base interactions energy: -124.774 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.369 local terms energy: -78.696041 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -204.839958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.839958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.839958 (E_RNA) where: Base-Base interactions energy: -130.221 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.066 local terms energy: -74.553744 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -204.342732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.342732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342732 (E_RNA) where: Base-Base interactions energy: -126.702 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.577 local terms energy: -77.062967 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -167.383117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.383117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.383117 (E_RNA) where: Base-Base interactions energy: -98.797 where: short stacking energy: -46.320 Base-Backbone interact. energy: -1.240 local terms energy: -67.345882 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -173.121932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.121932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.121932 (E_RNA) where: Base-Base interactions energy: -105.853 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.515 local terms energy: -66.753613 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -8.739 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: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -181.985175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.985175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.985175 (E_RNA) where: Base-Base interactions energy: -105.529 where: short stacking energy: -54.436 Base-Backbone interact. energy: 0.029 local terms energy: -76.485565 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -88.104409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.104409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.104409 (E_RNA) where: Base-Base interactions energy: -36.095 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.411 local terms energy: -51.598302 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -11.196 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -4.425 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -95.009473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.009473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.009473 (E_RNA) where: Base-Base interactions energy: -41.431 where: short stacking energy: -41.431 Base-Backbone interact. energy: -0.307 local terms energy: -53.270803 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -3.066 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -266.205854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.205854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.205854 (E_RNA) where: Base-Base interactions energy: -176.028 where: short stacking energy: -74.700 Base-Backbone interact. energy: 0.030 local terms energy: -90.207273 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -224.174864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.174864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.174864 (E_RNA) where: Base-Base interactions energy: -140.457 where: short stacking energy: -70.000 Base-Backbone interact. energy: -0.715 local terms energy: -83.003362 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -14.629 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -219.676768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.676768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.676768 (E_RNA) where: Base-Base interactions energy: -127.269 where: short stacking energy: -66.649 Base-Backbone interact. energy: -0.279 local terms energy: -92.128061 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.767 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -197.227987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.227987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.227987 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -50.504 Base-Backbone interact. energy: -0.780 local terms energy: -72.355385 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -189.274295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.274295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.274295 (E_RNA) where: Base-Base interactions energy: -119.223 where: short stacking energy: -54.927 Base-Backbone interact. energy: -0.113 local terms energy: -69.938668 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -9.583 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -180.977301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.977301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.977301 (E_RNA) where: Base-Base interactions energy: -116.251 where: short stacking energy: -50.608 Base-Backbone interact. energy: -0.034 local terms energy: -64.691786 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -7.575 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: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -183.487298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.487298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.487298 (E_RNA) where: Base-Base interactions energy: -116.641 where: short stacking energy: -55.239 Base-Backbone interact. energy: -0.238 local terms energy: -66.608135 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -163.858045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.858045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.858045 (E_RNA) where: Base-Base interactions energy: -97.123 where: short stacking energy: -47.325 Base-Backbone interact. energy: -0.719 local terms energy: -66.016405 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -98.669285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.669285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.669285 (E_RNA) where: Base-Base interactions energy: -47.867 where: short stacking energy: -20.816 Base-Backbone interact. energy: 1.210 local terms energy: -52.011982 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: 3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -93.722319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.722319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.722319 (E_RNA) where: Base-Base interactions energy: -36.925 where: short stacking energy: -24.243 Base-Backbone interact. energy: -0.091 local terms energy: -56.706144 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -4.142 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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -273.000281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.000281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.000281 (E_RNA) where: Base-Base interactions energy: -179.121 where: short stacking energy: -73.500 Base-Backbone interact. energy: -0.585 local terms energy: -93.294680 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -212.034647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.034647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.034647 (E_RNA) where: Base-Base interactions energy: -124.921 where: short stacking energy: -64.451 Base-Backbone interact. energy: -0.083 local terms energy: -87.030500 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -14.655 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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -210.443269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.443269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.443269 (E_RNA) where: Base-Base interactions energy: -134.951 where: short stacking energy: -65.434 Base-Backbone interact. energy: -0.090 local terms energy: -75.402852 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -15.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -210.242865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.242865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.242865 (E_RNA) where: Base-Base interactions energy: -131.407 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.420 local terms energy: -78.416066 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -20.416 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: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -194.711803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.711803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.711803 (E_RNA) where: Base-Base interactions energy: -118.963 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.295 local terms energy: -75.453523 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -7.492 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: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -184.056074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.056074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.056074 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -55.629 Base-Backbone interact. energy: -0.794 local terms energy: -62.917552 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -12.916 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -8.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -181.788095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.788095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.788095 (E_RNA) where: Base-Base interactions energy: -119.292 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.348 local terms energy: -62.147127 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -10.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -180.538998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.538998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.538998 (E_RNA) where: Base-Base interactions energy: -110.855 where: short stacking energy: -61.173 Base-Backbone interact. energy: -0.108 local terms energy: -69.576072 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -100.353312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.353312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.353312 (E_RNA) where: Base-Base interactions energy: -46.372 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.377 local terms energy: -53.605067 where: bonds (distance) C4'-P energy: -11.539 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -82.758488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.758488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.758488 (E_RNA) where: Base-Base interactions energy: -29.199 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.189 local terms energy: -53.370973 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -266.368861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.368861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.368861 (E_RNA) where: Base-Base interactions energy: -174.788 where: short stacking energy: -73.939 Base-Backbone interact. energy: -0.508 local terms energy: -91.072681 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -218.387894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.387894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.387894 (E_RNA) where: Base-Base interactions energy: -138.057 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.764 local terms energy: -79.566558 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -17.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -210.909161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.909161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.909161 (E_RNA) where: Base-Base interactions energy: -120.923 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.107 local terms energy: -89.879174 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -204.938117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.938117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.938117 (E_RNA) where: Base-Base interactions energy: -126.495 where: short stacking energy: -59.870 Base-Backbone interact. energy: 1.254 local terms energy: -79.696698 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -14.875 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: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -192.796153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.796153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.796153 (E_RNA) where: Base-Base interactions energy: -115.058 where: short stacking energy: -58.971 Base-Backbone interact. energy: -1.083 local terms energy: -76.654729 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -192.787872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.787872 (E_RNA) where: Base-Base interactions energy: -115.994 where: short stacking energy: -54.608 Base-Backbone interact. energy: -0.500 local terms energy: -76.294595 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -183.755141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.755141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.755141 (E_RNA) where: Base-Base interactions energy: -121.176 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.261 local terms energy: -62.317917 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -12.558 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -166.599063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.599063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.599063 (E_RNA) where: Base-Base interactions energy: -104.461 where: short stacking energy: -56.737 Base-Backbone interact. energy: -0.337 local terms energy: -61.801279 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -83.837349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.837349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.837349 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -26.888 Base-Backbone interact. energy: 0.882 local terms energy: -42.394751 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -15.129 flat angles C4'-P-C4' energy: -11.749 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: 5.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -89.937990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.937990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.937990 (E_RNA) where: Base-Base interactions energy: -29.914 where: short stacking energy: -29.326 Base-Backbone interact. energy: -0.066 local terms energy: -59.958641 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -264.070911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.070911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.070911 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -64.257 Base-Backbone interact. energy: -1.122 local terms energy: -83.037556 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -18.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -226.739027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.739027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.739027 (E_RNA) where: Base-Base interactions energy: -133.013 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.038 local terms energy: -93.687973 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -20.539 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -214.107971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.107971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.107971 (E_RNA) where: Base-Base interactions energy: -133.195 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.004 local terms energy: -80.909000 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -217.938555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.938555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.938555 (E_RNA) where: Base-Base interactions energy: -133.413 where: short stacking energy: -71.711 Base-Backbone interact. energy: -0.005 local terms energy: -84.521524 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -204.345635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345635 (E_RNA) where: Base-Base interactions energy: -132.113 where: short stacking energy: -68.759 Base-Backbone interact. energy: -0.013 local terms energy: -72.219435 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -184.160916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160916 (E_RNA) where: Base-Base interactions energy: -109.747 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.307 local terms energy: -74.106869 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -192.444766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.444766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.444766 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -56.701 Base-Backbone interact. energy: -0.098 local terms energy: -69.183050 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -169.724569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.724569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.724569 (E_RNA) where: Base-Base interactions energy: -108.743 where: short stacking energy: -43.578 Base-Backbone interact. energy: -0.279 local terms energy: -60.702757 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -7.452 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -146.984770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.984770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.984770 (E_RNA) where: Base-Base interactions energy: -86.810 where: short stacking energy: -39.954 Base-Backbone interact. energy: -0.276 local terms energy: -59.899551 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -6.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -91.823117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.823117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.823117 (E_RNA) where: Base-Base interactions energy: -37.142 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.108 local terms energy: -54.573133 where: bonds (distance) C4'-P energy: -9.075 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -7.770 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -269.079230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.079230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.079230 (E_RNA) where: Base-Base interactions energy: -175.467 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.531 local terms energy: -93.081307 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -25.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -221.470012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.470012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.470012 (E_RNA) where: Base-Base interactions energy: -141.376 where: short stacking energy: -71.044 Base-Backbone interact. energy: -0.646 local terms energy: -79.447814 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -228.016209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.016209 (E_RNA) where: Base-Base interactions energy: -154.792 where: short stacking energy: -76.212 Base-Backbone interact. energy: -0.027 local terms energy: -73.197263 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -17.527 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: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -209.959932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.959932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.959932 (E_RNA) where: Base-Base interactions energy: -140.853 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.173 local terms energy: -68.933855 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -211.633491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.633491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.633491 (E_RNA) where: Base-Base interactions energy: -132.251 where: short stacking energy: -60.360 Base-Backbone interact. energy: -0.949 local terms energy: -78.433269 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -14.832 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: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -193.538372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.538372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.538372 (E_RNA) where: Base-Base interactions energy: -117.386 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.081 local terms energy: -76.071327 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -184.978936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.978936 (E_RNA) where: Base-Base interactions energy: -122.204 where: short stacking energy: -52.348 Base-Backbone interact. energy: -0.598 local terms energy: -62.176741 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -195.288946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.288946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.288946 (E_RNA) where: Base-Base interactions energy: -128.620 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.087 local terms energy: -66.581513 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -12.860 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: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -130.773132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.773132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.773132 (E_RNA) where: Base-Base interactions energy: -65.447 where: short stacking energy: -34.518 Base-Backbone interact. energy: -0.529 local terms energy: -64.797762 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -3.235 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -112.850667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.850667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.850667 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -36.528 Base-Backbone interact. energy: -0.385 local terms energy: -62.808783 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -2.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -278.804034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.804034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.804034 (E_RNA) where: Base-Base interactions energy: -186.796 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.582 local terms energy: -91.426302 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -233.932714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.932714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.932714 (E_RNA) where: Base-Base interactions energy: -148.168 where: short stacking energy: -74.299 Base-Backbone interact. energy: -0.161 local terms energy: -85.604216 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -209.345988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.345988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.345988 (E_RNA) where: Base-Base interactions energy: -125.752 where: short stacking energy: -67.730 Base-Backbone interact. energy: -0.107 local terms energy: -83.487210 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -211.531138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.531138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.531138 (E_RNA) where: Base-Base interactions energy: -129.922 where: short stacking energy: -57.148 Base-Backbone interact. energy: -0.191 local terms energy: -81.418150 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -205.908400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.908400 (E_RNA) where: Base-Base interactions energy: -132.700 where: short stacking energy: -51.718 Base-Backbone interact. energy: -0.663 local terms energy: -72.545730 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -10.909 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: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -177.726679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.726679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.726679 (E_RNA) where: Base-Base interactions energy: -104.385 where: short stacking energy: -50.147 Base-Backbone interact. energy: 1.245 local terms energy: -74.586748 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -168.574117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.574117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.574117 (E_RNA) where: Base-Base interactions energy: -105.557 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.605 local terms energy: -62.411902 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -13.680 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -176.909819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.909819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.909819 (E_RNA) where: Base-Base interactions energy: -117.493 where: short stacking energy: -47.753 Base-Backbone interact. energy: -0.915 local terms energy: -58.501852 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -9.233 flat angles C4'-P-C4' energy: -10.479 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -14.452 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -153.987039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.987039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.987039 (E_RNA) where: Base-Base interactions energy: -93.705 where: short stacking energy: -51.630 Base-Backbone interact. energy: -0.146 local terms energy: -60.136236 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -17.550 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -9.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -81.975190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.975190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.975190 (E_RNA) where: Base-Base interactions energy: -31.209 where: short stacking energy: -30.342 Base-Backbone interact. energy: 1.990 local terms energy: -52.756077 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: 1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -267.604756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.604756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.604756 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -72.490 Base-Backbone interact. energy: -0.879 local terms energy: -86.094454 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -222.572341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.572341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.572341 (E_RNA) where: Base-Base interactions energy: -140.589 where: short stacking energy: -74.968 Base-Backbone interact. energy: -0.675 local terms energy: -81.307905 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -17.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -204.771322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.771322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.771322 (E_RNA) where: Base-Base interactions energy: -126.540 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.070 local terms energy: -78.161124 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -13.931 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -213.563222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.563222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.563222 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.382 local terms energy: -80.268983 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -197.422486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.422486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.422486 (E_RNA) where: Base-Base interactions energy: -127.995 where: short stacking energy: -62.208 Base-Backbone interact. energy: 0.136 local terms energy: -69.563639 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -188.563631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.563631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.563631 (E_RNA) where: Base-Base interactions energy: -119.599 where: short stacking energy: -58.852 Base-Backbone interact. energy: -0.097 local terms energy: -68.868591 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -149.098248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.098248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.098248 (E_RNA) where: Base-Base interactions energy: -91.389 where: short stacking energy: -44.952 Base-Backbone interact. energy: -0.099 local terms energy: -57.610159 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -3.408 tors. eta vs tors. theta energy: -8.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -180.692120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.692120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.692120 (E_RNA) where: Base-Base interactions energy: -104.108 where: short stacking energy: -42.268 Base-Backbone interact. energy: -0.055 local terms energy: -76.528736 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -11.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -165.822155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.822155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.822155 (E_RNA) where: Base-Base interactions energy: -102.389 where: short stacking energy: -46.292 Base-Backbone interact. energy: 0.223 local terms energy: -63.655745 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -179.432458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.432458 (E_RNA) where: Base-Base interactions energy: -113.436 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.170 local terms energy: -65.825792 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -273.321939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.321939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.321939 (E_RNA) where: Base-Base interactions energy: -187.141 where: short stacking energy: -82.122 Base-Backbone interact. energy: -1.094 local terms energy: -85.087143 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -20.778 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -217.344290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.344290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.344290 (E_RNA) where: Base-Base interactions energy: -138.811 where: short stacking energy: -65.724 Base-Backbone interact. energy: -1.390 local terms energy: -77.143366 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -208.924656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924656 (E_RNA) where: Base-Base interactions energy: -141.861 where: short stacking energy: -71.879 Base-Backbone interact. energy: -0.067 local terms energy: -66.997345 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -11.095 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -11.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -204.006897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.006897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.006897 (E_RNA) where: Base-Base interactions energy: -117.284 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.260 local terms energy: -86.462455 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -21.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -205.643606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.643606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.643606 (E_RNA) where: Base-Base interactions energy: -128.355 where: short stacking energy: -59.922 Base-Backbone interact. energy: -1.310 local terms energy: -75.978600 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -16.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -195.546199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.546199 (E_RNA) where: Base-Base interactions energy: -122.143 where: short stacking energy: -61.161 Base-Backbone interact. energy: -0.189 local terms energy: -73.214200 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -164.662526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.662526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.662526 (E_RNA) where: Base-Base interactions energy: -103.061 where: short stacking energy: -51.959 Base-Backbone interact. energy: -0.543 local terms energy: -61.059012 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -4.930 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: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -176.544118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.544118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.544118 (E_RNA) where: Base-Base interactions energy: -106.054 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.081 local terms energy: -70.408990 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -169.713200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.713200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.713200 (E_RNA) where: Base-Base interactions energy: -114.198 where: short stacking energy: -53.270 Base-Backbone interact. energy: -1.295 local terms energy: -54.219872 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -8.763 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -11.228 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: 95 Temperature: 1.350000 Total energy: -179.084565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.084565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.084565 (E_RNA) where: Base-Base interactions energy: -111.996 where: short stacking energy: -57.420 Base-Backbone interact. energy: -0.116 local terms energy: -66.971920 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -15.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -269.059717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.059717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.059717 (E_RNA) where: Base-Base interactions energy: -176.059 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.989 local terms energy: -92.011751 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -21.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -229.318406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.318406 (E_RNA) where: Base-Base interactions energy: -148.989 where: short stacking energy: -82.318 Base-Backbone interact. energy: -0.151 local terms energy: -80.178680 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -21.154 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -220.452327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.452327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.452327 (E_RNA) where: Base-Base interactions energy: -142.208 where: short stacking energy: -57.674 Base-Backbone interact. energy: 0.407 local terms energy: -78.651788 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -12.918 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: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -202.226374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.226374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.226374 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -59.935 Base-Backbone interact. energy: -0.111 local terms energy: -71.924108 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -15.384 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -204.552527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.552527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.552527 (E_RNA) where: Base-Base interactions energy: -135.411 where: short stacking energy: -65.970 Base-Backbone interact. energy: -0.474 local terms energy: -68.667766 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -9.604 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -203.502753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.502753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.502753 (E_RNA) where: Base-Base interactions energy: -125.384 where: short stacking energy: -54.038 Base-Backbone interact. energy: -0.716 local terms energy: -77.402464 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -168.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.854822 (E_RNA) where: Base-Base interactions energy: -105.620 where: short stacking energy: -48.420 Base-Backbone interact. energy: 1.048 local terms energy: -64.282525 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -159.224261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.224261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.224261 (E_RNA) where: Base-Base interactions energy: -88.696 where: short stacking energy: -42.487 Base-Backbone interact. energy: -0.275 local terms energy: -70.253403 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -6.388 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -175.016745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.016745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.016745 (E_RNA) where: Base-Base interactions energy: -108.825 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.651 local terms energy: -65.540857 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -93.781791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.781791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.781791 (E_RNA) where: Base-Base interactions energy: -36.981 where: short stacking energy: -23.320 Base-Backbone interact. energy: 0.775 local terms energy: -57.576155 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -267.801594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.801594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.801594 (E_RNA) where: Base-Base interactions energy: -187.002 where: short stacking energy: -74.136 Base-Backbone interact. energy: 0.254 local terms energy: -81.053839 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -216.889910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.889910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.889910 (E_RNA) where: Base-Base interactions energy: -135.041 where: short stacking energy: -70.287 Base-Backbone interact. energy: -0.318 local terms energy: -81.530836 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -238.592754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.592754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.592754 (E_RNA) where: Base-Base interactions energy: -155.219 where: short stacking energy: -82.630 Base-Backbone interact. energy: -0.030 local terms energy: -83.343699 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -21.444 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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -209.641323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.641323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.641323 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -61.962 Base-Backbone interact. energy: -0.038 local terms energy: -87.417698 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -206.169558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.169558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.169558 (E_RNA) where: Base-Base interactions energy: -135.141 where: short stacking energy: -74.592 Base-Backbone interact. energy: -0.018 local terms energy: -71.010555 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -213.384422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.384422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.384422 (E_RNA) where: Base-Base interactions energy: -133.382 where: short stacking energy: -68.922 Base-Backbone interact. energy: 1.604 local terms energy: -81.606203 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -23.149 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: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -164.870817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.870817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.870817 (E_RNA) where: Base-Base interactions energy: -103.892 where: short stacking energy: -50.120 Base-Backbone interact. energy: -0.173 local terms energy: -60.806467 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -5.559 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: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -161.606787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.606787 (E_RNA) where: Base-Base interactions energy: -94.348 where: short stacking energy: -45.482 Base-Backbone interact. energy: -0.074 local terms energy: -67.184668 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -9.848 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: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -169.627215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.627215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.627215 (E_RNA) where: Base-Base interactions energy: -107.202 where: short stacking energy: -47.748 Base-Backbone interact. energy: -0.265 local terms energy: -62.159977 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -10.191 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -86.022729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.022729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.022729 (E_RNA) where: Base-Base interactions energy: -27.430 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.117 local terms energy: -58.476029 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -269.192139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.192139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.192139 (E_RNA) where: Base-Base interactions energy: -182.457 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.586 local terms energy: -86.148787 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -219.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.845190 (E_RNA) where: Base-Base interactions energy: -131.690 where: short stacking energy: -66.543 Base-Backbone interact. energy: 0.192 local terms energy: -88.347195 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -210.738082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.738082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.738082 (E_RNA) where: Base-Base interactions energy: -131.930 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.095 local terms energy: -78.712603 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -218.673133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.673133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.673133 (E_RNA) where: Base-Base interactions energy: -147.500 where: short stacking energy: -62.329 Base-Backbone interact. energy: -0.240 local terms energy: -70.933233 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -12.624 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -13.928 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: 98 Temperature: 1.100000 Total energy: -200.389452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.389452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.389452 (E_RNA) where: Base-Base interactions energy: -124.103 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.623 local terms energy: -75.663686 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -187.050574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.050574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.050574 (E_RNA) where: Base-Base interactions energy: -112.470 where: short stacking energy: -58.552 Base-Backbone interact. energy: -0.368 local terms energy: -74.212575 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -173.772396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.772396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.772396 (E_RNA) where: Base-Base interactions energy: -106.359 where: short stacking energy: -58.786 Base-Backbone interact. energy: 0.042 local terms energy: -67.455268 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -12.217 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: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -183.959790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.959790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.959790 (E_RNA) where: Base-Base interactions energy: -114.968 where: short stacking energy: -54.912 Base-Backbone interact. energy: -0.097 local terms energy: -68.895344 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -10.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -172.098336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.098336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.098336 (E_RNA) where: Base-Base interactions energy: -104.663 where: short stacking energy: -45.034 Base-Backbone interact. energy: -0.753 local terms energy: -66.681803 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -12.352 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -87.364692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.364692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.364692 (E_RNA) where: Base-Base interactions energy: -34.381 where: short stacking energy: -34.381 Base-Backbone interact. energy: -0.074 local terms energy: -52.908818 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -272.416131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.416131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.416131 (E_RNA) where: Base-Base interactions energy: -188.274 where: short stacking energy: -81.941 Base-Backbone interact. energy: -0.432 local terms energy: -83.709712 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -20.056 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: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -223.231464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.231464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.231464 (E_RNA) where: Base-Base interactions energy: -135.799 where: short stacking energy: -72.649 Base-Backbone interact. energy: 0.090 local terms energy: -87.522544 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -15.273 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -216.338794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.338794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.338794 (E_RNA) where: Base-Base interactions energy: -128.334 where: short stacking energy: -68.061 Base-Backbone interact. energy: 0.304 local terms energy: -88.308136 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -16.491 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -208.778254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.778254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.778254 (E_RNA) where: Base-Base interactions energy: -136.831 where: short stacking energy: -73.344 Base-Backbone interact. energy: 0.166 local terms energy: -72.113363 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -205.059041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.059041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.059041 (E_RNA) where: Base-Base interactions energy: -122.353 where: short stacking energy: -55.832 Base-Backbone interact. energy: -0.918 local terms energy: -81.788480 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -16.382 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: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -197.628666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.628666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.628666 (E_RNA) where: Base-Base interactions energy: -118.261 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.182 local terms energy: -79.185940 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -13.263 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: 99 Temperature: 1.200000 Total energy: -171.415978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.415978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.415978 (E_RNA) where: Base-Base interactions energy: -102.036 where: short stacking energy: -48.759 Base-Backbone interact. energy: -0.566 local terms energy: -68.814032 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -7.051 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: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -157.966402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.966402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.966402 (E_RNA) where: Base-Base interactions energy: -94.593 where: short stacking energy: -45.659 Base-Backbone interact. energy: -0.773 local terms energy: -62.599973 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -144.316831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.316831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.316831 (E_RNA) where: Base-Base interactions energy: -81.304 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.197 local terms energy: -62.815115 where: bonds (distance) C4'-P energy: -9.961 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -11.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -74.257063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.257063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.257063 (E_RNA) where: Base-Base interactions energy: -21.755 where: short stacking energy: -18.285 Base-Backbone interact. energy: 0.359 local terms energy: -52.861439 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: 0.662 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -277.844872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.844872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.844872 (E_RNA) where: Base-Base interactions energy: -185.518 where: short stacking energy: -76.152 Base-Backbone interact. energy: -0.549 local terms energy: -91.777762 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -23.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -216.963954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.963954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.963954 (E_RNA) where: Base-Base interactions energy: -132.848 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.007 local terms energy: -84.108980 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -18.900 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -224.520717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.520717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.520717 (E_RNA) where: Base-Base interactions energy: -158.543 where: short stacking energy: -76.967 Base-Backbone interact. energy: -0.053 local terms energy: -65.924336 where: bonds (distance) C4'-P energy: -8.500 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -17.603 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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -217.279029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.279029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.279029 (E_RNA) where: Base-Base interactions energy: -131.412 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.103 local terms energy: -85.764110 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -213.143319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.143319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.143319 (E_RNA) where: Base-Base interactions energy: -134.983 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.104 local terms energy: -78.056662 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -186.924591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.924591 (E_RNA) where: Base-Base interactions energy: -113.984 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.104 local terms energy: -72.836719 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -14.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -177.102725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.102725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.102725 (E_RNA) where: Base-Base interactions energy: -111.270 where: short stacking energy: -55.484 Base-Backbone interact. energy: 1.890 local terms energy: -67.723107 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -162.277174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.277174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.277174 (E_RNA) where: Base-Base interactions energy: -100.644 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.041 local terms energy: -61.592652 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -95.265901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.265901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.265901 (E_RNA) where: Base-Base interactions energy: -37.121 where: short stacking energy: -34.784 Base-Backbone interact. energy: -0.056 local terms energy: -58.088863 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -7.289 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -122.495666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.495666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.495666 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -23.721 Base-Backbone interact. energy: 0.706 local terms energy: -58.024503 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: 0.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -269.429281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.429281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.429281 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.620 local terms energy: -80.298845 where: bonds (distance) C4'-P energy: -14.026 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -221.328566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.328566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.328566 (E_RNA) where: Base-Base interactions energy: -143.802 where: short stacking energy: -72.702 Base-Backbone interact. energy: -1.026 local terms energy: -76.499791 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -17.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -211.292589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.292589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.292589 (E_RNA) where: Base-Base interactions energy: -123.733 where: short stacking energy: -60.675 Base-Backbone interact. energy: -0.103 local terms energy: -87.456452 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -14.432 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: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -217.489160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.489160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.489160 (E_RNA) where: Base-Base interactions energy: -136.667 where: short stacking energy: -72.180 Base-Backbone interact. energy: -1.190 local terms energy: -79.632129 where: bonds (distance) C4'-P energy: -18.312 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -194.124529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.124529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.124529 (E_RNA) where: Base-Base interactions energy: -120.710 where: short stacking energy: -59.963 Base-Backbone interact. energy: -0.412 local terms energy: -73.001959 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -11.427 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -181.087372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.087372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.087372 (E_RNA) where: Base-Base interactions energy: -108.103 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.888 local terms energy: -72.096665 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -191.736008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.736008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.736008 (E_RNA) where: Base-Base interactions energy: -116.879 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.102 local terms energy: -74.754666 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -162.613780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.613780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.613780 (E_RNA) where: Base-Base interactions energy: -91.422 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.208 local terms energy: -70.984679 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -99.088699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.088699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.088699 (E_RNA) where: Base-Base interactions energy: -33.469 where: short stacking energy: -33.469 Base-Backbone interact. energy: -0.132 local terms energy: -65.488424 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -12.839 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -145.288398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.288398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.288398 (E_RNA) where: Base-Base interactions energy: -87.829 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.287 local terms energy: -57.172650 where: bonds (distance) C4'-P energy: -4.590 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -268.494435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.494435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.494435 (E_RNA) where: Base-Base interactions energy: -186.301 where: short stacking energy: -69.072 Base-Backbone interact. energy: -1.076 local terms energy: -81.117550 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -225.193924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.193924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.193924 (E_RNA) where: Base-Base interactions energy: -145.377 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.307 local terms energy: -79.510107 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -226.074620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.074620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.074620 (E_RNA) where: Base-Base interactions energy: -143.940 where: short stacking energy: -73.559 Base-Backbone interact. energy: -0.358 local terms energy: -81.776419 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -219.320149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.320149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.320149 (E_RNA) where: Base-Base interactions energy: -143.086 where: short stacking energy: -59.156 Base-Backbone interact. energy: -0.036 local terms energy: -76.198106 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -198.583740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.583740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.583740 (E_RNA) where: Base-Base interactions energy: -118.458 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.268 local terms energy: -79.858457 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -198.342220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.342220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342220 (E_RNA) where: Base-Base interactions energy: -126.031 where: short stacking energy: -69.754 Base-Backbone interact. energy: -0.376 local terms energy: -71.935085 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -18.287 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: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -179.662718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.662718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.662718 (E_RNA) where: Base-Base interactions energy: -104.529 where: short stacking energy: -49.761 Base-Backbone interact. energy: -0.314 local terms energy: -74.820650 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -180.025755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.025755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.025755 (E_RNA) where: Base-Base interactions energy: -111.808 where: short stacking energy: -56.116 Base-Backbone interact. energy: 0.500 local terms energy: -68.717863 where: bonds (distance) C4'-P energy: -12.152 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -183.441178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.441178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.441178 (E_RNA) where: Base-Base interactions energy: -113.434 where: short stacking energy: -53.888 Base-Backbone interact. energy: -0.853 local terms energy: -69.154618 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -12.527 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -87.600502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.600502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.600502 (E_RNA) where: Base-Base interactions energy: -41.708 where: short stacking energy: -19.044 Base-Backbone interact. energy: 0.904 local terms energy: -46.796800 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -12.842 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: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -267.706110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.706110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.706110 (E_RNA) where: Base-Base interactions energy: -182.398 where: short stacking energy: -73.674 Base-Backbone interact. energy: -2.091 local terms energy: -83.217437 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -12.978 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -21.942 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: 103 Temperature: 0.950000 Total energy: -227.948684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.948684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.948684 (E_RNA) where: Base-Base interactions energy: -141.035 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.067 local terms energy: -86.846248 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -21.162 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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -213.450892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.450892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.450892 (E_RNA) where: Base-Base interactions energy: -144.742 where: short stacking energy: -63.910 Base-Backbone interact. energy: -0.388 local terms energy: -68.321251 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -218.075740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.075740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.075740 (E_RNA) where: Base-Base interactions energy: -133.022 where: short stacking energy: -61.652 Base-Backbone interact. energy: -1.346 local terms energy: -83.708523 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -209.769811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.769811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.769811 (E_RNA) where: Base-Base interactions energy: -126.200 where: short stacking energy: -66.872 Base-Backbone interact. energy: -0.224 local terms energy: -83.346005 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -194.165708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.165708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.165708 (E_RNA) where: Base-Base interactions energy: -115.913 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.944 local terms energy: -77.308604 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -194.243862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.243862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.243862 (E_RNA) where: Base-Base interactions energy: -126.254 where: short stacking energy: -50.389 Base-Backbone interact. energy: -0.251 local terms energy: -67.739447 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -201.376572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.376572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.376572 (E_RNA) where: Base-Base interactions energy: -120.516 where: short stacking energy: -56.659 Base-Backbone interact. energy: -0.337 local terms energy: -80.523826 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -154.674382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.674382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.674382 (E_RNA) where: Base-Base interactions energy: -100.680 where: short stacking energy: -42.405 Base-Backbone interact. energy: 1.544 local terms energy: -55.538201 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -9.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -83.569120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.569120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.569120 (E_RNA) where: Base-Base interactions energy: -34.539 where: short stacking energy: -34.044 Base-Backbone interact. energy: -0.336 local terms energy: -48.693422 where: bonds (distance) C4'-P energy: -10.130 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -3.191 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -273.832194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.832194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.832194 (E_RNA) where: Base-Base interactions energy: -186.024 where: short stacking energy: -69.506 Base-Backbone interact. energy: -0.325 local terms energy: -87.483393 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -22.162 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -231.269135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.269135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.269135 (E_RNA) where: Base-Base interactions energy: -139.672 where: short stacking energy: -75.957 Base-Backbone interact. energy: -0.010 local terms energy: -91.586940 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -215.223958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.223958 (E_RNA) where: Base-Base interactions energy: -134.466 where: short stacking energy: -63.887 Base-Backbone interact. energy: -0.049 local terms energy: -80.708673 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -223.176532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.176532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.176532 (E_RNA) where: Base-Base interactions energy: -141.463 where: short stacking energy: -82.787 Base-Backbone interact. energy: -0.029 local terms energy: -81.684386 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -209.232339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.232339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.232339 (E_RNA) where: Base-Base interactions energy: -130.600 where: short stacking energy: -68.613 Base-Backbone interact. energy: -0.953 local terms energy: -77.679963 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -200.452741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.452741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.452741 (E_RNA) where: Base-Base interactions energy: -119.170 where: short stacking energy: -58.517 Base-Backbone interact. energy: -0.326 local terms energy: -80.956536 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -191.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.632470 (E_RNA) where: Base-Base interactions energy: -124.006 where: short stacking energy: -58.616 Base-Backbone interact. energy: -1.183 local terms energy: -66.444029 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -8.122 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -181.376898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.376898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.376898 (E_RNA) where: Base-Base interactions energy: -115.291 where: short stacking energy: -54.279 Base-Backbone interact. energy: -0.287 local terms energy: -65.798516 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -13.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -94.555066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.555066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.555066 (E_RNA) where: Base-Base interactions energy: -44.194 where: short stacking energy: -23.219 Base-Backbone interact. energy: -0.889 local terms energy: -49.472161 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -4.788 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: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -165.726437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.726437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.726437 (E_RNA) where: Base-Base interactions energy: -90.686 where: short stacking energy: -47.559 Base-Backbone interact. energy: -0.303 local terms energy: -74.737178 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -267.621493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.621493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.621493 (E_RNA) where: Base-Base interactions energy: -179.868 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.884 local terms energy: -86.870064 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -218.068512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.068512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.068512 (E_RNA) where: Base-Base interactions energy: -131.716 where: short stacking energy: -68.842 Base-Backbone interact. energy: 0.610 local terms energy: -86.962332 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -214.336341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.336341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.336341 (E_RNA) where: Base-Base interactions energy: -133.352 where: short stacking energy: -57.899 Base-Backbone interact. energy: -0.386 local terms energy: -80.598075 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -220.539128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.539128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.539128 (E_RNA) where: Base-Base interactions energy: -137.423 where: short stacking energy: -81.202 Base-Backbone interact. energy: -0.004 local terms energy: -83.112395 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -200.330483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.330483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.330483 (E_RNA) where: Base-Base interactions energy: -124.930 where: short stacking energy: -63.868 Base-Backbone interact. energy: -0.279 local terms energy: -75.120733 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -212.539756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.539756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.539756 (E_RNA) where: Base-Base interactions energy: -123.883 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.953 local terms energy: -87.703052 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -183.731871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.731871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731871 (E_RNA) where: Base-Base interactions energy: -116.613 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.352 local terms energy: -66.766805 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -7.292 tors. eta vs tors. theta energy: -17.032 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: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -178.782426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.782426 (E_RNA) where: Base-Base interactions energy: -110.680 where: short stacking energy: -52.243 Base-Backbone interact. energy: -0.375 local terms energy: -67.727859 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -13.479 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -85.953500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.953500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.953500 (E_RNA) where: Base-Base interactions energy: -35.684 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.122 local terms energy: -50.146782 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -0.357 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -150.141806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.141806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.141806 (E_RNA) where: Base-Base interactions energy: -88.775 where: short stacking energy: -42.565 Base-Backbone interact. energy: -0.111 local terms energy: -61.256262 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -271.813719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.813719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.813719 (E_RNA) where: Base-Base interactions energy: -183.631 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.491 local terms energy: -87.691643 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -21.606 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -221.887692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.887692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.887692 (E_RNA) where: Base-Base interactions energy: -142.005 where: short stacking energy: -76.232 Base-Backbone interact. energy: -0.115 local terms energy: -79.767672 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -17.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -221.627208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.627208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.627208 (E_RNA) where: Base-Base interactions energy: -141.734 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.005 local terms energy: -79.888251 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -18.337 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -203.493863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.493863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.493863 (E_RNA) where: Base-Base interactions energy: -131.557 where: short stacking energy: -75.467 Base-Backbone interact. energy: -0.010 local terms energy: -71.926676 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -194.082289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.082289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.082289 (E_RNA) where: Base-Base interactions energy: -121.472 where: short stacking energy: -59.454 Base-Backbone interact. energy: -0.329 local terms energy: -72.280672 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -188.666769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.666769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.666769 (E_RNA) where: Base-Base interactions energy: -116.834 where: short stacking energy: -51.051 Base-Backbone interact. energy: -0.010 local terms energy: -71.822100 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -185.912536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.912536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.912536 (E_RNA) where: Base-Base interactions energy: -116.110 where: short stacking energy: -48.988 Base-Backbone interact. energy: -0.013 local terms energy: -69.789803 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -12.095 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: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -195.673282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.673282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.673282 (E_RNA) where: Base-Base interactions energy: -121.033 where: short stacking energy: -56.187 Base-Backbone interact. energy: 0.723 local terms energy: -75.362983 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -14.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -160.737950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.737950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.737950 (E_RNA) where: Base-Base interactions energy: -98.705 where: short stacking energy: -50.130 Base-Backbone interact. energy: -0.478 local terms energy: -61.555208 where: bonds (distance) C4'-P energy: -7.454 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -83.654054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.654054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.654054 (E_RNA) where: Base-Base interactions energy: -29.679 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.111 local terms energy: -53.864569 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -9.670 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: 1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -263.710303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.710303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.710303 (E_RNA) where: Base-Base interactions energy: -177.097 where: short stacking energy: -62.406 Base-Backbone interact. energy: -0.114 local terms energy: -86.498713 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -224.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170106 (E_RNA) where: Base-Base interactions energy: -137.777 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.040 local terms energy: -86.353037 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -221.262265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.262265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.262265 (E_RNA) where: Base-Base interactions energy: -130.992 where: short stacking energy: -76.652 Base-Backbone interact. energy: 0.272 local terms energy: -90.542474 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -204.100646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.100646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.100646 (E_RNA) where: Base-Base interactions energy: -126.878 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.735 local terms energy: -76.487488 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -19.320 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: 107 Temperature: 1.100000 Total energy: -192.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.324540 (E_RNA) where: Base-Base interactions energy: -119.982 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.214 local terms energy: -72.129028 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -207.874692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.874692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.874692 (E_RNA) where: Base-Base interactions energy: -128.756 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.002 local terms energy: -79.116621 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -186.198726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.198726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.198726 (E_RNA) where: Base-Base interactions energy: -118.165 where: short stacking energy: -55.875 Base-Backbone interact. energy: -0.062 local terms energy: -67.971892 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -187.048645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.048645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.048645 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -57.495 Base-Backbone interact. energy: 1.007 local terms energy: -68.139889 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -15.881 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -179.030683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.030683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.030683 (E_RNA) where: Base-Base interactions energy: -104.338 where: short stacking energy: -59.592 Base-Backbone interact. energy: -0.587 local terms energy: -74.105684 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -12.030 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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -83.481279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.481279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.481279 (E_RNA) where: Base-Base interactions energy: -30.845 where: short stacking energy: -27.711 Base-Backbone interact. energy: 1.314 local terms energy: -53.950463 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -266.680808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.680808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.680808 (E_RNA) where: Base-Base interactions energy: -178.717 where: short stacking energy: -76.223 Base-Backbone interact. energy: -0.942 local terms energy: -87.022147 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -223.487914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.487914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.487914 (E_RNA) where: Base-Base interactions energy: -140.568 where: short stacking energy: -70.296 Base-Backbone interact. energy: -0.556 local terms energy: -82.363360 where: bonds (distance) C4'-P energy: -16.212 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -203.373318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.373318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.373318 (E_RNA) where: Base-Base interactions energy: -126.145 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.123 local terms energy: -77.105399 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -16.572 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -208.919188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.919188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.919188 (E_RNA) where: Base-Base interactions energy: -126.696 where: short stacking energy: -67.327 Base-Backbone interact. energy: 0.491 local terms energy: -82.714009 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -209.002643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.002643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.002643 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -64.410 Base-Backbone interact. energy: -0.037 local terms energy: -86.050300 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -19.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -198.477924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.477924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.477924 (E_RNA) where: Base-Base interactions energy: -134.900 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.571 local terms energy: -63.007653 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -176.457967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.457967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.457967 (E_RNA) where: Base-Base interactions energy: -98.235 where: short stacking energy: -43.604 Base-Backbone interact. energy: -0.346 local terms energy: -77.877104 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -11.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -178.259914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.259914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.259914 (E_RNA) where: Base-Base interactions energy: -109.965 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.127 local terms energy: -68.167750 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -13.388 flat angles P-C4'-P energy: -7.741 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -160.527254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.527254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.527254 (E_RNA) where: Base-Base interactions energy: -108.337 where: short stacking energy: -50.430 Base-Backbone interact. energy: -0.069 local terms energy: -52.122015 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -80.807685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.807685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.807685 (E_RNA) where: Base-Base interactions energy: -34.726 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.159 local terms energy: -45.922946 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -3.183 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: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -269.561787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.561787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.561787 (E_RNA) where: Base-Base interactions energy: -183.323 where: short stacking energy: -73.011 Base-Backbone interact. energy: -0.762 local terms energy: -85.476157 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -21.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -218.590562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.590562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.590562 (E_RNA) where: Base-Base interactions energy: -138.509 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.543 local terms energy: -79.538236 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -184.287048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287048 (E_RNA) where: Base-Base interactions energy: -110.909 where: short stacking energy: -61.692 Base-Backbone interact. energy: -0.054 local terms energy: -73.323838 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -203.349865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.349865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.349865 (E_RNA) where: Base-Base interactions energy: -125.864 where: short stacking energy: -61.166 Base-Backbone interact. energy: -0.093 local terms energy: -77.392902 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -195.716998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.716998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.716998 (E_RNA) where: Base-Base interactions energy: -123.204 where: short stacking energy: -59.798 Base-Backbone interact. energy: -0.615 local terms energy: -71.898396 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -190.646477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.646477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.646477 (E_RNA) where: Base-Base interactions energy: -121.023 where: short stacking energy: -64.380 Base-Backbone interact. energy: -1.012 local terms energy: -68.611754 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -11.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -177.926174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.926174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.926174 (E_RNA) where: Base-Base interactions energy: -110.766 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.329 local terms energy: -66.831565 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -9.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -172.729394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.729394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.729394 (E_RNA) where: Base-Base interactions energy: -108.534 where: short stacking energy: -49.015 Base-Backbone interact. energy: -0.116 local terms energy: -64.079691 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -179.480944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.480944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.480944 (E_RNA) where: Base-Base interactions energy: -116.912 where: short stacking energy: -45.213 Base-Backbone interact. energy: -0.024 local terms energy: -62.544800 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -9.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -88.894826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.894826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.894826 (E_RNA) where: Base-Base interactions energy: -32.172 where: short stacking energy: -20.865 Base-Backbone interact. energy: 0.250 local terms energy: -56.972828 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -3.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -273.878515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.878515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.878515 (E_RNA) where: Base-Base interactions energy: -181.606 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.277 local terms energy: -91.995101 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.755 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -224.412765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.412765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.412765 (E_RNA) where: Base-Base interactions energy: -138.566 where: short stacking energy: -70.571 Base-Backbone interact. energy: -0.081 local terms energy: -85.766215 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -17.483 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: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -215.949629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.949629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.949629 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.058 local terms energy: -83.571361 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -18.558 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -201.704690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.704690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.704690 (E_RNA) where: Base-Base interactions energy: -117.335 where: short stacking energy: -69.974 Base-Backbone interact. energy: -0.614 local terms energy: -83.755651 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -17.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -198.240833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.240833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.240833 (E_RNA) where: Base-Base interactions energy: -122.371 where: short stacking energy: -52.542 Base-Backbone interact. energy: -0.406 local terms energy: -75.463189 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -10.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -193.541905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.541905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541905 (E_RNA) where: Base-Base interactions energy: -120.870 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.382 local terms energy: -72.289398 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -13.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -175.356199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.356199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.356199 (E_RNA) where: Base-Base interactions energy: -100.550 where: short stacking energy: -40.529 Base-Backbone interact. energy: -0.077 local terms energy: -74.728748 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -177.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.768883 (E_RNA) where: Base-Base interactions energy: -119.914 where: short stacking energy: -54.444 Base-Backbone interact. energy: -0.742 local terms energy: -57.113429 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -186.119638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.119638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.119638 (E_RNA) where: Base-Base interactions energy: -122.528 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.023 local terms energy: -63.568683 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -8.995 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -14.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -102.433624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.433624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.433624 (E_RNA) where: Base-Base interactions energy: -43.877 where: short stacking energy: -34.315 Base-Backbone interact. energy: -0.345 local terms energy: -58.211106 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -276.355557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.355557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355557 (E_RNA) where: Base-Base interactions energy: -194.854 where: short stacking energy: -71.147 Base-Backbone interact. energy: -0.566 local terms energy: -80.935618 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -22.199 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: 111 Temperature: 0.950000 Total energy: -235.383250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.383250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383250 (E_RNA) where: Base-Base interactions energy: -152.647 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.110 local terms energy: -82.625948 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -18.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -212.143187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.143187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.143187 (E_RNA) where: Base-Base interactions energy: -129.672 where: short stacking energy: -61.941 Base-Backbone interact. energy: -0.089 local terms energy: -82.381672 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -17.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -208.918538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.918538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.918538 (E_RNA) where: Base-Base interactions energy: -129.588 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.132 local terms energy: -79.199151 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -202.817814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.817814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.817814 (E_RNA) where: Base-Base interactions energy: -130.321 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.804 local terms energy: -71.693219 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -13.832 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: 6, replica: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -204.293308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.293308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.293308 (E_RNA) where: Base-Base interactions energy: -127.253 where: short stacking energy: -64.343 Base-Backbone interact. energy: -0.342 local terms energy: -76.697402 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -12.178 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: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -147.550716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.550716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.550716 (E_RNA) where: Base-Base interactions energy: -78.667 where: short stacking energy: -48.905 Base-Backbone interact. energy: -0.060 local terms energy: -68.823314 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -181.107901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.107901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.107901 (E_RNA) where: Base-Base interactions energy: -115.410 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.456 local terms energy: -65.241302 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -13.102 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: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -177.159036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.159036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.159036 (E_RNA) where: Base-Base interactions energy: -104.257 where: short stacking energy: -50.540 Base-Backbone interact. energy: -0.017 local terms energy: -72.885565 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -13.115 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: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -83.914068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.914068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.914068 (E_RNA) where: Base-Base interactions energy: -26.912 where: short stacking energy: -26.739 Base-Backbone interact. energy: -0.107 local terms energy: -56.895142 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -2.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -272.178384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.178384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.178384 (E_RNA) where: Base-Base interactions energy: -184.244 where: short stacking energy: -64.760 Base-Backbone interact. energy: 1.164 local terms energy: -89.098526 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.296 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: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -241.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.104794 (E_RNA) where: Base-Base interactions energy: -158.556 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.748 local terms energy: -81.799989 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -229.828312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.828312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.828312 (E_RNA) where: Base-Base interactions energy: -147.590 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.599 local terms energy: -81.639714 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -209.168725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.168725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.168725 (E_RNA) where: Base-Base interactions energy: -136.222 where: short stacking energy: -70.995 Base-Backbone interact. energy: -0.027 local terms energy: -72.918966 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -178.824467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.824467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.824467 (E_RNA) where: Base-Base interactions energy: -109.033 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.071 local terms energy: -69.720589 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -197.832903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.832903 (E_RNA) where: Base-Base interactions energy: -129.409 where: short stacking energy: -59.310 Base-Backbone interact. energy: -0.369 local terms energy: -68.055132 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -10.843 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -14.097 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -197.912268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.912268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.912268 (E_RNA) where: Base-Base interactions energy: -130.697 where: short stacking energy: -59.288 Base-Backbone interact. energy: -0.002 local terms energy: -67.213756 where: bonds (distance) C4'-P energy: -12.719 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -141.417473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.417473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.417473 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -40.657 Base-Backbone interact. energy: -0.554 local terms energy: -65.641510 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -164.835764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.835764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.835764 (E_RNA) where: Base-Base interactions energy: -112.852 where: short stacking energy: -56.645 Base-Backbone interact. energy: -0.299 local terms energy: -51.683815 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -7.010 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -94.097841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.097841 (E_RNA) where: Base-Base interactions energy: -39.881 where: short stacking energy: -28.525 Base-Backbone interact. energy: 1.121 local terms energy: -55.338220 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -1.632 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -272.215995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.215995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.215995 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.417 local terms energy: -87.667370 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -20.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -219.576448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.576448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.576448 (E_RNA) where: Base-Base interactions energy: -144.898 where: short stacking energy: -67.624 Base-Backbone interact. energy: -0.368 local terms energy: -74.310841 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -218.957300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.957300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.957300 (E_RNA) where: Base-Base interactions energy: -145.079 where: short stacking energy: -73.768 Base-Backbone interact. energy: -0.017 local terms energy: -73.860904 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -192.301074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.301074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.301074 (E_RNA) where: Base-Base interactions energy: -114.805 where: short stacking energy: -60.022 Base-Backbone interact. energy: -0.524 local terms energy: -76.971772 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -13.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -199.244790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.244790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.244790 (E_RNA) where: Base-Base interactions energy: -113.804 where: short stacking energy: -60.184 Base-Backbone interact. energy: -2.245 local terms energy: -83.195487 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -16.186 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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -194.528497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.528497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528497 (E_RNA) where: Base-Base interactions energy: -124.222 where: short stacking energy: -60.668 Base-Backbone interact. energy: -0.326 local terms energy: -69.981144 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -16.499 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: 113 Temperature: 1.200000 Total energy: -179.569837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.569837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.569837 (E_RNA) where: Base-Base interactions energy: -113.089 where: short stacking energy: -53.377 Base-Backbone interact. energy: -0.143 local terms energy: -66.337366 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -139.570337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.570337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.570337 (E_RNA) where: Base-Base interactions energy: -77.336 where: short stacking energy: -40.040 Base-Backbone interact. energy: -0.112 local terms energy: -62.121630 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.559 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: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -164.184087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.184087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.184087 (E_RNA) where: Base-Base interactions energy: -99.886 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.198 local terms energy: -64.100346 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -5.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -101.770409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.770409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.770409 (E_RNA) where: Base-Base interactions energy: -38.845 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.272 local terms energy: -62.653536 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -263.550538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.550538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.550538 (E_RNA) where: Base-Base interactions energy: -171.845 where: short stacking energy: -65.498 Base-Backbone interact. energy: -0.740 local terms energy: -90.965700 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -215.177673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.177673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.177673 (E_RNA) where: Base-Base interactions energy: -137.664 where: short stacking energy: -65.619 Base-Backbone interact. energy: -0.123 local terms energy: -77.390093 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -222.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203044 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -73.234 Base-Backbone interact. energy: -0.088 local terms energy: -79.313951 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -217.977967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.977967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.977967 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -74.382 Base-Backbone interact. energy: -0.187 local terms energy: -81.727213 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -17.615 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -203.740460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.740460 (E_RNA) where: Base-Base interactions energy: -129.402 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.054 local terms energy: -74.285258 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -176.985602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.985602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.985602 (E_RNA) where: Base-Base interactions energy: -108.499 where: short stacking energy: -48.087 Base-Backbone interact. energy: -0.169 local terms energy: -68.317677 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -182.882566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.882566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.882566 (E_RNA) where: Base-Base interactions energy: -110.487 where: short stacking energy: -45.555 Base-Backbone interact. energy: -0.637 local terms energy: -71.759544 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -95.695941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.695941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.695941 (E_RNA) where: Base-Base interactions energy: -38.539 where: short stacking energy: -32.675 Base-Backbone interact. energy: -0.402 local terms energy: -56.754299 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -173.514377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.514377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.514377 (E_RNA) where: Base-Base interactions energy: -115.287 where: short stacking energy: -53.413 Base-Backbone interact. energy: 0.681 local terms energy: -58.909114 where: bonds (distance) C4'-P energy: -9.571 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.345 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: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -87.064786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.064786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.064786 (E_RNA) where: Base-Base interactions energy: -36.342 where: short stacking energy: -32.709 Base-Backbone interact. energy: -0.079 local terms energy: -50.643879 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -3.103 tors. eta vs tors. theta energy: -2.981 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -271.977743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.977743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.977743 (E_RNA) where: Base-Base interactions energy: -178.810 where: short stacking energy: -76.624 Base-Backbone interact. energy: -0.481 local terms energy: -92.687120 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -226.727163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.727163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.727163 (E_RNA) where: Base-Base interactions energy: -142.411 where: short stacking energy: -71.600 Base-Backbone interact. energy: -0.042 local terms energy: -84.274274 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -214.634403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.634403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.634403 (E_RNA) where: Base-Base interactions energy: -136.772 where: short stacking energy: -61.666 Base-Backbone interact. energy: 0.239 local terms energy: -78.101806 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -14.133 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: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -217.238324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.238324 (E_RNA) where: Base-Base interactions energy: -135.982 where: short stacking energy: -60.548 Base-Backbone interact. energy: 1.553 local terms energy: -82.808949 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -20.855 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -198.620839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.620839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.620839 (E_RNA) where: Base-Base interactions energy: -125.256 where: short stacking energy: -54.143 Base-Backbone interact. energy: -0.038 local terms energy: -73.327123 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -12.233 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -193.857388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.857388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.857388 (E_RNA) where: Base-Base interactions energy: -119.025 where: short stacking energy: -61.389 Base-Backbone interact. energy: -0.095 local terms energy: -74.737340 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -11.932 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -184.301706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.301706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.301706 (E_RNA) where: Base-Base interactions energy: -104.884 where: short stacking energy: -55.417 Base-Backbone interact. energy: -0.373 local terms energy: -79.044996 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -166.841881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.841881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.841881 (E_RNA) where: Base-Base interactions energy: -102.386 where: short stacking energy: -52.354 Base-Backbone interact. energy: -0.386 local terms energy: -64.069153 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.537 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -85.347940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.347940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.347940 (E_RNA) where: Base-Base interactions energy: -42.146 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.143 local terms energy: -43.058896 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -88.087107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.087107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.087107 (E_RNA) where: Base-Base interactions energy: -31.169 where: short stacking energy: -31.134 Base-Backbone interact. energy: -0.986 local terms energy: -55.932340 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -8.585 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -276.908786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.908786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.908786 (E_RNA) where: Base-Base interactions energy: -191.957 where: short stacking energy: -69.863 Base-Backbone interact. energy: -1.550 local terms energy: -83.401730 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -228.209784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.209784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.209784 (E_RNA) where: Base-Base interactions energy: -144.173 where: short stacking energy: -70.599 Base-Backbone interact. energy: 0.584 local terms energy: -84.620303 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -213.154430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.154430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.154430 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -71.871 Base-Backbone interact. energy: -0.021 local terms energy: -80.511510 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -20.304 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -196.684367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.684367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.684367 (E_RNA) where: Base-Base interactions energy: -117.864 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.828 local terms energy: -77.991996 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -18.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -202.025441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.025441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.025441 (E_RNA) where: Base-Base interactions energy: -126.760 where: short stacking energy: -64.517 Base-Backbone interact. energy: -0.746 local terms energy: -74.519247 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -14.235 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: 2 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -180.719075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.719075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.719075 (E_RNA) where: Base-Base interactions energy: -106.710 where: short stacking energy: -45.413 Base-Backbone interact. energy: -0.394 local terms energy: -73.614739 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -7.411 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -147.209187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.209187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.209187 (E_RNA) where: Base-Base interactions energy: -80.383 where: short stacking energy: -36.221 Base-Backbone interact. energy: -1.267 local terms energy: -65.559129 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -172.108017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.108017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.108017 (E_RNA) where: Base-Base interactions energy: -111.898 where: short stacking energy: -53.920 Base-Backbone interact. energy: -0.583 local terms energy: -59.627322 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -9.039 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -101.744463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.744463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.744463 (E_RNA) where: Base-Base interactions energy: -31.883 where: short stacking energy: -29.365 Base-Backbone interact. energy: -0.021 local terms energy: -69.840379 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -86.406432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.406432 (E_RNA) where: Base-Base interactions energy: -33.826 where: short stacking energy: -34.326 Base-Backbone interact. energy: 1.532 local terms energy: -54.113104 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -271.820209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.820209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.820209 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.458 local terms energy: -90.302438 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -23.502 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: 117 Temperature: 0.950000 Total energy: -220.993277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.993277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.993277 (E_RNA) where: Base-Base interactions energy: -130.494 where: short stacking energy: -65.482 Base-Backbone interact. energy: -0.777 local terms energy: -89.721482 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -220.773787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773787 (E_RNA) where: Base-Base interactions energy: -133.606 where: short stacking energy: -74.442 Base-Backbone interact. energy: -0.005 local terms energy: -87.162040 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -19.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -205.719217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.719217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.719217 (E_RNA) where: Base-Base interactions energy: -122.522 where: short stacking energy: -59.592 Base-Backbone interact. energy: 0.369 local terms energy: -83.566593 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -197.380733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.380733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.380733 (E_RNA) where: Base-Base interactions energy: -122.665 where: short stacking energy: -55.776 Base-Backbone interact. energy: -0.067 local terms energy: -74.648223 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -10.577 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -183.385549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.385549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.385549 (E_RNA) where: Base-Base interactions energy: -109.418 where: short stacking energy: -51.130 Base-Backbone interact. energy: -0.165 local terms energy: -73.803065 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -11.510 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: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -185.475179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.475179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.475179 (E_RNA) where: Base-Base interactions energy: -119.512 where: short stacking energy: -49.976 Base-Backbone interact. energy: -0.256 local terms energy: -65.707210 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -169.756239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.756239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.756239 (E_RNA) where: Base-Base interactions energy: -106.324 where: short stacking energy: -47.444 Base-Backbone interact. energy: -0.117 local terms energy: -63.315056 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -13.545 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -12.175 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: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -100.353591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.353591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.353591 (E_RNA) where: Base-Base interactions energy: -45.335 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.041 local terms energy: -54.977495 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: 3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -87.500889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.500889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.500889 (E_RNA) where: Base-Base interactions energy: -39.827 where: short stacking energy: -26.979 Base-Backbone interact. energy: -0.965 local terms energy: -46.709272 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -266.241724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.241724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.241724 (E_RNA) where: Base-Base interactions energy: -184.441 where: short stacking energy: -72.957 Base-Backbone interact. energy: -0.635 local terms energy: -81.165902 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -228.477685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.477685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.477685 (E_RNA) where: Base-Base interactions energy: -151.836 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.467 local terms energy: -76.174389 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -17.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -222.401112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.401112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.401112 (E_RNA) where: Base-Base interactions energy: -135.492 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.602 local terms energy: -86.307298 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -213.650638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.650638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.650638 (E_RNA) where: Base-Base interactions energy: -129.995 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.140 local terms energy: -83.515679 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -20.711 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -199.565871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.565871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.565871 (E_RNA) where: Base-Base interactions energy: -128.998 where: short stacking energy: -63.684 Base-Backbone interact. energy: -0.097 local terms energy: -70.470758 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -191.432263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.432263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.432263 (E_RNA) where: Base-Base interactions energy: -119.270 where: short stacking energy: -61.644 Base-Backbone interact. energy: -0.530 local terms energy: -71.631840 where: bonds (distance) C4'-P energy: -12.242 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -12.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -175.615315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.615315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.615315 (E_RNA) where: Base-Base interactions energy: -101.763 where: short stacking energy: -54.403 Base-Backbone interact. energy: -0.094 local terms energy: -73.758552 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -189.978391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.978391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.978391 (E_RNA) where: Base-Base interactions energy: -120.139 where: short stacking energy: -60.304 Base-Backbone interact. energy: -1.424 local terms energy: -68.415090 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -98.771584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771584 (E_RNA) where: Base-Base interactions energy: -43.635 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.195 local terms energy: -54.941384 where: bonds (distance) C4'-P energy: -3.537 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.392 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: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -86.891004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.891004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.891004 (E_RNA) where: Base-Base interactions energy: -32.174 where: short stacking energy: -17.984 Base-Backbone interact. energy: -1.554 local terms energy: -53.162582 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -4.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -272.848029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.848029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.848029 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -77.809 Base-Backbone interact. energy: 1.327 local terms energy: -87.553899 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -20.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -230.768630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.768630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.768630 (E_RNA) where: Base-Base interactions energy: -145.414 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.063 local terms energy: -85.292184 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -228.761056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.761056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.761056 (E_RNA) where: Base-Base interactions energy: -135.167 where: short stacking energy: -81.013 Base-Backbone interact. energy: -0.003 local terms energy: -93.590412 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -204.646469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.646469 (E_RNA) where: Base-Base interactions energy: -131.203 where: short stacking energy: -75.283 Base-Backbone interact. energy: -0.012 local terms energy: -73.431332 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -19.752 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -207.433560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.433560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.433560 (E_RNA) where: Base-Base interactions energy: -131.379 where: short stacking energy: -72.286 Base-Backbone interact. energy: 0.460 local terms energy: -76.514352 where: bonds (distance) C4'-P energy: -11.816 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -177.592674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.592674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.592674 (E_RNA) where: Base-Base interactions energy: -103.383 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.555 local terms energy: -73.655362 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -10.676 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -16.771 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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -193.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.004311 (E_RNA) where: Base-Base interactions energy: -120.882 where: short stacking energy: -56.600 Base-Backbone interact. energy: -0.943 local terms energy: -71.179272 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -12.028 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -179.600674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.600674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.600674 (E_RNA) where: Base-Base interactions energy: -113.083 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.253 local terms energy: -66.264113 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -96.945076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.945076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.945076 (E_RNA) where: Base-Base interactions energy: -37.846 where: short stacking energy: -30.232 Base-Backbone interact. energy: -0.211 local terms energy: -58.887991 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -9.869 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -79.619302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.619302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.619302 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -18.074 Base-Backbone interact. energy: -0.288 local terms energy: -48.465233 where: bonds (distance) C4'-P energy: -12.350 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: 3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -270.475743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.475743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.475743 (E_RNA) where: Base-Base interactions energy: -190.934 where: short stacking energy: -76.579 Base-Backbone interact. energy: 0.058 local terms energy: -79.600319 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -227.530620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.530620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.530620 (E_RNA) where: Base-Base interactions energy: -146.187 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.079 local terms energy: -81.265437 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -25.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -226.083221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.083221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083221 (E_RNA) where: Base-Base interactions energy: -134.379 where: short stacking energy: -65.125 Base-Backbone interact. energy: -0.867 local terms energy: -90.838084 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -201.458050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.458050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458050 (E_RNA) where: Base-Base interactions energy: -121.160 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.287 local terms energy: -80.011383 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -207.510094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.510094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.510094 (E_RNA) where: Base-Base interactions energy: -133.742 where: short stacking energy: -69.954 Base-Backbone interact. energy: -0.909 local terms energy: -72.859098 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -21.935 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -188.856317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.856317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.856317 (E_RNA) where: Base-Base interactions energy: -113.519 where: short stacking energy: -59.906 Base-Backbone interact. energy: -0.180 local terms energy: -75.156939 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -13.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -195.764345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.764345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.764345 (E_RNA) where: Base-Base interactions energy: -118.762 where: short stacking energy: -59.052 Base-Backbone interact. energy: -0.492 local terms energy: -76.510472 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -14.194 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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -190.127363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.127363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.127363 (E_RNA) where: Base-Base interactions energy: -118.211 where: short stacking energy: -60.720 Base-Backbone interact. energy: -0.022 local terms energy: -71.894854 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -89.518151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.518151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.518151 (E_RNA) where: Base-Base interactions energy: -30.765 where: short stacking energy: -29.078 Base-Backbone interact. energy: -0.090 local terms energy: -58.663179 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: 0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -98.899262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.899262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.899262 (E_RNA) where: Base-Base interactions energy: -35.494 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.830 local terms energy: -62.575493 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -268.610315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.610315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.610315 (E_RNA) where: Base-Base interactions energy: -185.190 where: short stacking energy: -68.485 Base-Backbone interact. energy: -0.934 local terms energy: -82.485689 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -18.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -234.899520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.899520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.899520 (E_RNA) where: Base-Base interactions energy: -146.677 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.326 local terms energy: -87.896787 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -227.065308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.065308 (E_RNA) where: Base-Base interactions energy: -134.561 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.220 local terms energy: -92.284005 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -210.437963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.437963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.437963 (E_RNA) where: Base-Base interactions energy: -126.727 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.019 local terms energy: -83.692512 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -200.049625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.049625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.049625 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.004 local terms energy: -64.481417 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -193.957799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.957799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.957799 (E_RNA) where: Base-Base interactions energy: -118.759 where: short stacking energy: -50.064 Base-Backbone interact. energy: -0.606 local terms energy: -74.592931 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -11.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -200.900630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.900630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.900630 (E_RNA) where: Base-Base interactions energy: -129.737 where: short stacking energy: -64.905 Base-Backbone interact. energy: -0.269 local terms energy: -70.894854 where: bonds (distance) C4'-P energy: -11.687 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -9.021 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -187.546214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.546214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.546214 (E_RNA) where: Base-Base interactions energy: -116.437 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.091 local terms energy: -71.018938 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -18.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -94.022028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022028 (E_RNA) where: Base-Base interactions energy: -36.649 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.192 local terms energy: -57.180562 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -82.905123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.905123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.905123 (E_RNA) where: Base-Base interactions energy: -39.327 where: short stacking energy: -25.227 Base-Backbone interact. energy: -1.581 local terms energy: -41.996712 where: bonds (distance) C4'-P energy: -5.158 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -10.345 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: 122 Temperature: 0.900000 Total energy: -269.325212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.325212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.325212 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -72.992 Base-Backbone interact. energy: -0.642 local terms energy: -83.551041 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -21.237 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: 122 Temperature: 0.950000 Total energy: -226.438730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.438730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.438730 (E_RNA) where: Base-Base interactions energy: -134.882 where: short stacking energy: -69.268 Base-Backbone interact. energy: -0.003 local terms energy: -91.554592 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -20.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -217.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.034650 (E_RNA) where: Base-Base interactions energy: -135.793 where: short stacking energy: -72.349 Base-Backbone interact. energy: -0.444 local terms energy: -80.797752 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -11.859 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -198.671407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.671407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.671407 (E_RNA) where: Base-Base interactions energy: -117.892 where: short stacking energy: -55.425 Base-Backbone interact. energy: -0.048 local terms energy: -80.731117 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -212.626660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.626660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.626660 (E_RNA) where: Base-Base interactions energy: -131.070 where: short stacking energy: -66.784 Base-Backbone interact. energy: -0.305 local terms energy: -81.252475 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -18.174 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -199.610976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.610976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.610976 (E_RNA) where: Base-Base interactions energy: -121.685 where: short stacking energy: -59.788 Base-Backbone interact. energy: -0.129 local terms energy: -77.796612 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -195.378888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.378888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378888 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -62.237 Base-Backbone interact. energy: -0.225 local terms energy: -67.564002 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -180.158886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.158886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.158886 (E_RNA) where: Base-Base interactions energy: -115.477 where: short stacking energy: -54.618 Base-Backbone interact. energy: -0.515 local terms energy: -64.166636 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -91.031789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.031789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.031789 (E_RNA) where: Base-Base interactions energy: -34.183 where: short stacking energy: -34.583 Base-Backbone interact. energy: -0.122 local terms energy: -56.726786 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -11.882 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -14.066 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: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -89.941550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.941550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.941550 (E_RNA) where: Base-Base interactions energy: -25.142 where: short stacking energy: -24.669 Base-Backbone interact. energy: -0.221 local terms energy: -64.577949 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -0.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -271.854198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.854198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.854198 (E_RNA) where: Base-Base interactions energy: -180.478 where: short stacking energy: -74.586 Base-Backbone interact. energy: -0.961 local terms energy: -90.415462 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -219.279608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.279608 (E_RNA) where: Base-Base interactions energy: -142.758 where: short stacking energy: -64.697 Base-Backbone interact. energy: 0.014 local terms energy: -76.536226 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -219.393780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.393780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.393780 (E_RNA) where: Base-Base interactions energy: -134.539 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.005 local terms energy: -84.850362 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -217.703468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.703468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703468 (E_RNA) where: Base-Base interactions energy: -133.787 where: short stacking energy: -74.265 Base-Backbone interact. energy: -0.433 local terms energy: -83.483211 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -209.711498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.711498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.711498 (E_RNA) where: Base-Base interactions energy: -130.410 where: short stacking energy: -64.267 Base-Backbone interact. energy: -0.320 local terms energy: -78.981471 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -17.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -187.685469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.685469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.685469 (E_RNA) where: Base-Base interactions energy: -112.774 where: short stacking energy: -52.544 Base-Backbone interact. energy: -0.149 local terms energy: -74.763424 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -182.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.306733 (E_RNA) where: Base-Base interactions energy: -104.713 where: short stacking energy: -50.308 Base-Backbone interact. energy: -0.103 local terms energy: -77.490478 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -178.441179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.441179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.441179 (E_RNA) where: Base-Base interactions energy: -113.340 where: short stacking energy: -58.537 Base-Backbone interact. energy: -0.668 local terms energy: -64.433324 where: bonds (distance) C4'-P energy: -10.603 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -13.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -85.922780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.922780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.922780 (E_RNA) where: Base-Base interactions energy: -28.831 where: short stacking energy: -28.133 Base-Backbone interact. energy: 0.092 local terms energy: -57.183628 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -5.226 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -83.079035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.079035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.079035 (E_RNA) where: Base-Base interactions energy: -26.727 where: short stacking energy: -21.240 Base-Backbone interact. energy: -0.149 local terms energy: -56.202468 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -267.965798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.965798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.965798 (E_RNA) where: Base-Base interactions energy: -173.959 where: short stacking energy: -72.141 Base-Backbone interact. energy: -0.602 local terms energy: -93.405302 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -22.683 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: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -218.516847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.516847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.516847 (E_RNA) where: Base-Base interactions energy: -139.735 where: short stacking energy: -64.430 Base-Backbone interact. energy: -0.859 local terms energy: -77.922668 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -13.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -219.514795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.514795 (E_RNA) where: Base-Base interactions energy: -129.471 where: short stacking energy: -66.967 Base-Backbone interact. energy: -0.332 local terms energy: -89.711362 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -19.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -188.084736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.084736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.084736 (E_RNA) where: Base-Base interactions energy: -122.186 where: short stacking energy: -52.890 Base-Backbone interact. energy: 1.323 local terms energy: -67.221763 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -203.139068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.139068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.139068 (E_RNA) where: Base-Base interactions energy: -126.684 where: short stacking energy: -68.035 Base-Backbone interact. energy: 1.071 local terms energy: -77.526610 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -201.484298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.484298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.484298 (E_RNA) where: Base-Base interactions energy: -124.702 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.118 local terms energy: -76.664091 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -19.595 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -195.873032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.873032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.873032 (E_RNA) where: Base-Base interactions energy: -113.795 where: short stacking energy: -53.903 Base-Backbone interact. energy: -0.557 local terms energy: -81.520969 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -18.103 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -164.381840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.381840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.381840 (E_RNA) where: Base-Base interactions energy: -106.647 where: short stacking energy: -52.354 Base-Backbone interact. energy: 0.721 local terms energy: -58.455871 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -81.487401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.487401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.487401 (E_RNA) where: Base-Base interactions energy: -29.653 where: short stacking energy: -27.409 Base-Backbone interact. energy: -0.093 local terms energy: -51.741328 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -0.741 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -84.280191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.280191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.280191 (E_RNA) where: Base-Base interactions energy: -14.674 where: short stacking energy: -12.660 Base-Backbone interact. energy: 0.005 local terms energy: -69.611591 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -268.593437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.593437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.593437 (E_RNA) where: Base-Base interactions energy: -182.614 where: short stacking energy: -84.348 Base-Backbone interact. energy: 3.605 local terms energy: -89.584521 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -24.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -229.530563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.530563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.530563 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.242 local terms energy: -83.730552 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -224.042099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.042099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.042099 (E_RNA) where: Base-Base interactions energy: -145.646 where: short stacking energy: -79.105 Base-Backbone interact. energy: -1.338 local terms energy: -77.058261 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -9.466 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -22.787 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: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -193.849655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.849655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.849655 (E_RNA) where: Base-Base interactions energy: -127.802 where: short stacking energy: -60.539 Base-Backbone interact. energy: -0.382 local terms energy: -65.666320 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -9.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -203.117976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.117976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.117976 (E_RNA) where: Base-Base interactions energy: -142.720 where: short stacking energy: -62.097 Base-Backbone interact. energy: 1.696 local terms energy: -62.093914 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -12.837 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -198.535856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.535856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.535856 (E_RNA) where: Base-Base interactions energy: -126.424 where: short stacking energy: -66.917 Base-Backbone interact. energy: -1.308 local terms energy: -70.803748 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -186.699838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.699838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.699838 (E_RNA) where: Base-Base interactions energy: -111.987 where: short stacking energy: -44.527 Base-Backbone interact. energy: -0.295 local terms energy: -74.417264 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -190.486832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.486832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.486832 (E_RNA) where: Base-Base interactions energy: -118.617 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.105 local terms energy: -71.765282 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -9.384 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: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -82.723581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.723581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.723581 (E_RNA) where: Base-Base interactions energy: -22.492 where: short stacking energy: -15.905 Base-Backbone interact. energy: -0.248 local terms energy: -59.983353 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -88.652123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.652123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.652123 (E_RNA) where: Base-Base interactions energy: -30.441 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.169 local terms energy: -58.041647 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -264.867548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.867548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.867548 (E_RNA) where: Base-Base interactions energy: -183.087 where: short stacking energy: -71.386 Base-Backbone interact. energy: -1.057 local terms energy: -80.724123 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -237.262231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.262231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.262231 (E_RNA) where: Base-Base interactions energy: -148.980 where: short stacking energy: -86.476 Base-Backbone interact. energy: -0.588 local terms energy: -87.694077 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -212.560280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.560280 (E_RNA) where: Base-Base interactions energy: -129.351 where: short stacking energy: -65.541 Base-Backbone interact. energy: -0.608 local terms energy: -82.600923 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -14.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -196.756576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.756576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.756576 (E_RNA) where: Base-Base interactions energy: -119.652 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.075 local terms energy: -77.029292 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -12.574 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -199.815366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.815366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.815366 (E_RNA) where: Base-Base interactions energy: -135.196 where: short stacking energy: -63.488 Base-Backbone interact. energy: -0.340 local terms energy: -64.280000 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -198.174969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.174969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.174969 (E_RNA) where: Base-Base interactions energy: -119.667 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.261 local terms energy: -78.246144 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -180.775712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.775712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.775712 (E_RNA) where: Base-Base interactions energy: -106.271 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.527 local terms energy: -73.977564 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -3.659 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: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -199.011082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.011082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.011082 (E_RNA) where: Base-Base interactions energy: -118.679 where: short stacking energy: -53.350 Base-Backbone interact. energy: -0.360 local terms energy: -79.971390 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -121.669960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.669960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.669960 (E_RNA) where: Base-Base interactions energy: -66.931 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.181 local terms energy: -54.557993 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.479 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -95.677334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.677334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.677334 (E_RNA) where: Base-Base interactions energy: -31.634 where: short stacking energy: -31.634 Base-Backbone interact. energy: 0.066 local terms energy: -64.109761 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -270.772441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.772441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.772441 (E_RNA) where: Base-Base interactions energy: -182.698 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.327 local terms energy: -87.747176 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -222.235359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.235359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.235359 (E_RNA) where: Base-Base interactions energy: -141.723 where: short stacking energy: -64.149 Base-Backbone interact. energy: -0.740 local terms energy: -79.772124 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -218.361273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.361273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.361273 (E_RNA) where: Base-Base interactions energy: -140.969 where: short stacking energy: -74.191 Base-Backbone interact. energy: -0.329 local terms energy: -77.063416 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -194.879693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.879693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.879693 (E_RNA) where: Base-Base interactions energy: -119.569 where: short stacking energy: -59.965 Base-Backbone interact. energy: -0.101 local terms energy: -75.209333 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -211.796364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.796364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.796364 (E_RNA) where: Base-Base interactions energy: -130.573 where: short stacking energy: -69.586 Base-Backbone interact. energy: 0.246 local terms energy: -81.468868 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -19.704 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: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -190.473318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.473318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473318 (E_RNA) where: Base-Base interactions energy: -109.254 where: short stacking energy: -52.639 Base-Backbone interact. energy: -0.186 local terms energy: -81.033759 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -16.166 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -184.141430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.141430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.141430 (E_RNA) where: Base-Base interactions energy: -114.230 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.185 local terms energy: -69.725797 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -14.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -184.536512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.536512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.536512 (E_RNA) where: Base-Base interactions energy: -109.326 where: short stacking energy: -49.366 Base-Backbone interact. energy: -0.010 local terms energy: -75.199874 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -119.682634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.682634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.682634 (E_RNA) where: Base-Base interactions energy: -53.274 where: short stacking energy: -37.523 Base-Backbone interact. energy: -0.008 local terms energy: -66.400774 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -9.552 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -81.002217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.002217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.002217 (E_RNA) where: Base-Base interactions energy: -18.442 where: short stacking energy: -10.144 Base-Backbone interact. energy: -0.146 local terms energy: -62.414113 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: 2.769 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -271.002532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.002532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.002532 (E_RNA) where: Base-Base interactions energy: -176.286 where: short stacking energy: -74.067 Base-Backbone interact. energy: 0.061 local terms energy: -94.777085 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -23.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -211.093854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.093854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.093854 (E_RNA) where: Base-Base interactions energy: -136.220 where: short stacking energy: -62.026 Base-Backbone interact. energy: -0.764 local terms energy: -74.109807 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -215.157585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.157585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.157585 (E_RNA) where: Base-Base interactions energy: -132.727 where: short stacking energy: -69.706 Base-Backbone interact. energy: -0.005 local terms energy: -82.425826 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -17.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -206.241087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.241087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.241087 (E_RNA) where: Base-Base interactions energy: -128.414 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.688 local terms energy: -77.138320 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -202.456951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.456951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.456951 (E_RNA) where: Base-Base interactions energy: -125.414 where: short stacking energy: -63.053 Base-Backbone interact. energy: -0.079 local terms energy: -76.963499 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -17.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -181.705278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.705278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.705278 (E_RNA) where: Base-Base interactions energy: -122.089 where: short stacking energy: -42.839 Base-Backbone interact. energy: -2.137 local terms energy: -57.479243 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -7.623 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: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -188.497091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.497091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.497091 (E_RNA) where: Base-Base interactions energy: -117.740 where: short stacking energy: -49.015 Base-Backbone interact. energy: -0.114 local terms energy: -70.643181 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -177.955258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.955258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.955258 (E_RNA) where: Base-Base interactions energy: -109.527 where: short stacking energy: -50.465 Base-Backbone interact. energy: -0.157 local terms energy: -68.271364 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -112.603445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.603445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.603445 (E_RNA) where: Base-Base interactions energy: -54.249 where: short stacking energy: -37.280 Base-Backbone interact. energy: -0.008 local terms energy: -58.346247 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -10.723 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -96.057309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.057309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.057309 (E_RNA) where: Base-Base interactions energy: -38.613 where: short stacking energy: -37.395 Base-Backbone interact. energy: -0.159 local terms energy: -57.285817 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -9.533 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -271.674125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.674125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.674125 (E_RNA) where: Base-Base interactions energy: -182.500 where: short stacking energy: -67.816 Base-Backbone interact. energy: -0.498 local terms energy: -88.676983 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -245.595704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.595704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.595704 (E_RNA) where: Base-Base interactions energy: -163.526 where: short stacking energy: -76.062 Base-Backbone interact. energy: -0.035 local terms energy: -82.033967 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -19.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -223.093644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.093644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.093644 (E_RNA) where: Base-Base interactions energy: -144.097 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.013 local terms energy: -78.983039 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -25.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -212.876376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.876376 (E_RNA) where: Base-Base interactions energy: -135.559 where: short stacking energy: -56.891 Base-Backbone interact. energy: -0.658 local terms energy: -76.659205 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -12.757 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -216.057559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.057559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.057559 (E_RNA) where: Base-Base interactions energy: -147.147 where: short stacking energy: -62.688 Base-Backbone interact. energy: -0.257 local terms energy: -68.652767 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -14.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -194.074533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.074533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.074533 (E_RNA) where: Base-Base interactions energy: -121.719 where: short stacking energy: -59.100 Base-Backbone interact. energy: 0.782 local terms energy: -73.137666 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -10.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -161.925140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.925140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.925140 (E_RNA) where: Base-Base interactions energy: -94.860 where: short stacking energy: -51.158 Base-Backbone interact. energy: -0.162 local terms energy: -66.903409 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -185.321452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.321452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.321452 (E_RNA) where: Base-Base interactions energy: -115.288 where: short stacking energy: -53.805 Base-Backbone interact. energy: -0.594 local terms energy: -69.438894 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -18.536 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -97.292869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.292869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.292869 (E_RNA) where: Base-Base interactions energy: -34.009 where: short stacking energy: -20.232 Base-Backbone interact. energy: -0.321 local terms energy: -62.963247 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -0.782 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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -87.747325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.747325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.747325 (E_RNA) where: Base-Base interactions energy: -35.960 where: short stacking energy: -22.885 Base-Backbone interact. energy: -0.715 local terms energy: -51.071648 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -4.630 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -272.848195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.848195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.848195 (E_RNA) where: Base-Base interactions energy: -190.802 where: short stacking energy: -74.757 Base-Backbone interact. energy: -0.182 local terms energy: -81.864512 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -236.054716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.054716 (E_RNA) where: Base-Base interactions energy: -140.650 where: short stacking energy: -71.844 Base-Backbone interact. energy: -3.139 local terms energy: -92.265859 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -215.191703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.191703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.191703 (E_RNA) where: Base-Base interactions energy: -130.548 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.419 local terms energy: -84.224301 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -202.842722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.842722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.842722 (E_RNA) where: Base-Base interactions energy: -123.165 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.517 local terms energy: -79.159839 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -205.733958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.733958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.733958 (E_RNA) where: Base-Base interactions energy: -121.796 where: short stacking energy: -55.137 Base-Backbone interact. energy: -0.203 local terms energy: -83.735066 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -15.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -192.965856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.965856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.965856 (E_RNA) where: Base-Base interactions energy: -123.882 where: short stacking energy: -53.322 Base-Backbone interact. energy: 2.891 local terms energy: -71.974800 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -192.534206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.534206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.534206 (E_RNA) where: Base-Base interactions energy: -112.956 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.013 local terms energy: -79.564687 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -159.129495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.129495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.129495 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -52.099 Base-Backbone interact. energy: -0.767 local terms energy: -63.030342 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -100.056808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.056808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.056808 (E_RNA) where: Base-Base interactions energy: -33.796 where: short stacking energy: -29.558 Base-Backbone interact. energy: -0.533 local terms energy: -65.727538 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -5.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -85.830116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.830116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.830116 (E_RNA) where: Base-Base interactions energy: -24.644 where: short stacking energy: -17.138 Base-Backbone interact. energy: -0.130 local terms energy: -61.056043 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: 2.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -268.654609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.654609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.654609 (E_RNA) where: Base-Base interactions energy: -184.944 where: short stacking energy: -65.527 Base-Backbone interact. energy: 0.744 local terms energy: -84.454919 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -18.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -227.026419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.026419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.026419 (E_RNA) where: Base-Base interactions energy: -148.482 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.158 local terms energy: -78.386948 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -15.340 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: 131 Temperature: 1.000000 Total energy: -226.812517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.812517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.812517 (E_RNA) where: Base-Base interactions energy: -147.574 where: short stacking energy: -72.565 Base-Backbone interact. energy: -1.453 local terms energy: -77.785872 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -201.196052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.196052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.196052 (E_RNA) where: Base-Base interactions energy: -129.301 where: short stacking energy: -54.528 Base-Backbone interact. energy: -0.337 local terms energy: -71.558220 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -198.811850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.811850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.811850 (E_RNA) where: Base-Base interactions energy: -119.513 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.344 local terms energy: -78.954906 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -179.912523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.912523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.912523 (E_RNA) where: Base-Base interactions energy: -100.925 where: short stacking energy: -50.364 Base-Backbone interact. energy: -0.081 local terms energy: -78.905724 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -11.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -190.355043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.355043 (E_RNA) where: Base-Base interactions energy: -116.792 where: short stacking energy: -54.418 Base-Backbone interact. energy: -0.137 local terms energy: -73.425421 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -167.123433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.123433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.123433 (E_RNA) where: Base-Base interactions energy: -102.882 where: short stacking energy: -48.360 Base-Backbone interact. energy: -0.461 local terms energy: -63.780050 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -13.498 flat angles P-C4'-P energy: -12.406 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: 9, replica: 5 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -84.299109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.299109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.299109 (E_RNA) where: Base-Base interactions energy: -25.700 where: short stacking energy: -25.700 Base-Backbone interact. energy: -0.147 local terms energy: -58.452269 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -3.065 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -86.680810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.680810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.680810 (E_RNA) where: Base-Base interactions energy: -31.795 where: short stacking energy: -19.397 Base-Backbone interact. energy: -0.162 local terms energy: -54.723062 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -241.603158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.603158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.603158 (E_RNA) where: Base-Base interactions energy: -165.069 where: short stacking energy: -71.824 Base-Backbone interact. energy: -0.336 local terms energy: -76.198819 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -14.402 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: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -267.096841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.096841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.096841 (E_RNA) where: Base-Base interactions energy: -183.422 where: short stacking energy: -77.028 Base-Backbone interact. energy: 0.082 local terms energy: -83.756472 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -22.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -213.879743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.879743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.879743 (E_RNA) where: Base-Base interactions energy: -135.430 where: short stacking energy: -61.425 Base-Backbone interact. energy: -1.832 local terms energy: -76.617795 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -216.397494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.397494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.397494 (E_RNA) where: Base-Base interactions energy: -135.800 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.949 local terms energy: -79.648728 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -195.999282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.999282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.999282 (E_RNA) where: Base-Base interactions energy: -119.884 where: short stacking energy: -53.575 Base-Backbone interact. energy: -0.007 local terms energy: -76.107921 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -13.916 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: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -197.653439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.653439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.653439 (E_RNA) where: Base-Base interactions energy: -115.086 where: short stacking energy: -53.217 Base-Backbone interact. energy: 0.033 local terms energy: -82.600525 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -12.968 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -175.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.695241 (E_RNA) where: Base-Base interactions energy: -104.616 where: short stacking energy: -51.248 Base-Backbone interact. energy: -0.097 local terms energy: -70.982442 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -14.596 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -175.578972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.578972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.578972 (E_RNA) where: Base-Base interactions energy: -114.597 where: short stacking energy: -51.271 Base-Backbone interact. energy: 5.792 local terms energy: -66.773342 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -105.672927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672927 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -28.439 Base-Backbone interact. energy: 1.380 local terms energy: -66.830305 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -92.238414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.238414 (E_RNA) where: Base-Base interactions energy: -36.158 where: short stacking energy: -32.774 Base-Backbone interact. energy: -0.129 local terms energy: -55.951971 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -243.119655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.119655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.119655 (E_RNA) where: Base-Base interactions energy: -162.123 where: short stacking energy: -71.546 Base-Backbone interact. energy: -0.158 local terms energy: -80.838070 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -14.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -263.359083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.359083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.359083 (E_RNA) where: Base-Base interactions energy: -178.750 where: short stacking energy: -74.687 Base-Backbone interact. energy: -1.530 local terms energy: -83.079168 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -218.046769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.046769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.046769 (E_RNA) where: Base-Base interactions energy: -133.064 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.642 local terms energy: -84.341180 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -193.253290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253290 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -56.947 Base-Backbone interact. energy: -0.490 local terms energy: -72.219840 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -209.075635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.075635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.075635 (E_RNA) where: Base-Base interactions energy: -131.944 where: short stacking energy: -55.727 Base-Backbone interact. energy: 0.287 local terms energy: -77.418548 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -197.605665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.605665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.605665 (E_RNA) where: Base-Base interactions energy: -118.757 where: short stacking energy: -54.103 Base-Backbone interact. energy: -0.333 local terms energy: -78.515563 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -186.445527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.445527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.445527 (E_RNA) where: Base-Base interactions energy: -116.595 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.384 local terms energy: -69.465990 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -13.116 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -14.639 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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -184.945595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.945595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.945595 (E_RNA) where: Base-Base interactions energy: -109.823 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.093 local terms energy: -75.030026 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -16.680 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: 5 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -110.466404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.466404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.466404 (E_RNA) where: Base-Base interactions energy: -54.784 where: short stacking energy: -43.931 Base-Backbone interact. energy: -0.781 local terms energy: -54.900837 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -80.511843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.511843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.511843 (E_RNA) where: Base-Base interactions energy: -33.989 where: short stacking energy: -33.989 Base-Backbone interact. energy: 0.151 local terms energy: -46.674271 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -267.345211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.345211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.345211 (E_RNA) where: Base-Base interactions energy: -178.401 where: short stacking energy: -78.340 Base-Backbone interact. energy: 0.471 local terms energy: -89.414965 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -23.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -227.709136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.709136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.709136 (E_RNA) where: Base-Base interactions energy: -155.546 where: short stacking energy: -58.797 Base-Backbone interact. energy: -0.351 local terms energy: -71.812148 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -11.804 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: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -218.324507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.324507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.324507 (E_RNA) where: Base-Base interactions energy: -137.920 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.036 local terms energy: -80.368417 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -22.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -198.676418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.676418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.676418 (E_RNA) where: Base-Base interactions energy: -120.080 where: short stacking energy: -61.696 Base-Backbone interact. energy: -0.113 local terms energy: -78.483640 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -198.342486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.342486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.342486 (E_RNA) where: Base-Base interactions energy: -114.616 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.155 local terms energy: -83.571160 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -186.566178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.566178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.566178 (E_RNA) where: Base-Base interactions energy: -115.871 where: short stacking energy: -56.066 Base-Backbone interact. energy: -0.543 local terms energy: -70.152559 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -180.837211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.837211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.837211 (E_RNA) where: Base-Base interactions energy: -105.345 where: short stacking energy: -49.333 Base-Backbone interact. energy: 0.289 local terms energy: -75.781388 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -11.920 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -194.661675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.661675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.661675 (E_RNA) where: Base-Base interactions energy: -122.067 where: short stacking energy: -54.356 Base-Backbone interact. energy: -0.126 local terms energy: -72.468830 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -91.151433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.151433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.151433 (E_RNA) where: Base-Base interactions energy: -36.077 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.194 local terms energy: -54.880459 where: bonds (distance) C4'-P energy: -12.088 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -0.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -87.145674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.145674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.145674 (E_RNA) where: Base-Base interactions energy: -35.048 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.366 local terms energy: -51.731060 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -14.423 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -4.128 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: 1, replica: 4 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -264.159072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.159072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.159072 (E_RNA) where: Base-Base interactions energy: -177.618 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.650 local terms energy: -85.891499 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -19.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -234.745077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.745077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.745077 (E_RNA) where: Base-Base interactions energy: -153.358 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.247 local terms energy: -81.140256 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -219.912347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.912347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.912347 (E_RNA) where: Base-Base interactions energy: -139.685 where: short stacking energy: -70.184 Base-Backbone interact. energy: 0.137 local terms energy: -80.364240 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -17.157 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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -198.624386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.624386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.624386 (E_RNA) where: Base-Base interactions energy: -131.660 where: short stacking energy: -44.533 Base-Backbone interact. energy: -0.658 local terms energy: -66.305872 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -196.239334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.239334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.239334 (E_RNA) where: Base-Base interactions energy: -125.072 where: short stacking energy: -59.021 Base-Backbone interact. energy: -1.340 local terms energy: -69.827769 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -191.876137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.876137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.876137 (E_RNA) where: Base-Base interactions energy: -123.556 where: short stacking energy: -48.118 Base-Backbone interact. energy: -0.258 local terms energy: -68.062103 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -14.364 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: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -185.277906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.277906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.277906 (E_RNA) where: Base-Base interactions energy: -113.474 where: short stacking energy: -56.723 Base-Backbone interact. energy: -1.144 local terms energy: -70.660151 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -14.331 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -188.149499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.149499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.149499 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -55.022 Base-Backbone interact. energy: 0.492 local terms energy: -75.315019 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -17.091 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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -95.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.166669 (E_RNA) where: Base-Base interactions energy: -37.032 where: short stacking energy: -30.709 Base-Backbone interact. energy: 0.264 local terms energy: -58.399054 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -94.420736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.420736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.420736 (E_RNA) where: Base-Base interactions energy: -36.657 where: short stacking energy: -36.657 Base-Backbone interact. energy: 2.015 local terms energy: -59.779288 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -265.794552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.794552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.794552 (E_RNA) where: Base-Base interactions energy: -179.778 where: short stacking energy: -75.746 Base-Backbone interact. energy: -0.542 local terms energy: -85.475038 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -239.113457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.113457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.113457 (E_RNA) where: Base-Base interactions energy: -158.397 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.018 local terms energy: -80.698327 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -13.229 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: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -212.182072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.182072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.182072 (E_RNA) where: Base-Base interactions energy: -142.694 where: short stacking energy: -67.270 Base-Backbone interact. energy: -0.177 local terms energy: -69.311985 where: bonds (distance) C4'-P energy: -9.759 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -212.144342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.144342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.144342 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -61.732 Base-Backbone interact. energy: 0.131 local terms energy: -73.385049 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -200.026612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.026612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.026612 (E_RNA) where: Base-Base interactions energy: -127.722 where: short stacking energy: -60.551 Base-Backbone interact. energy: -0.135 local terms energy: -72.169015 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -183.390020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.390020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.390020 (E_RNA) where: Base-Base interactions energy: -118.552 where: short stacking energy: -50.727 Base-Backbone interact. energy: 0.135 local terms energy: -64.973104 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -5.879 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: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -177.506422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.506422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.506422 (E_RNA) where: Base-Base interactions energy: -107.673 where: short stacking energy: -50.408 Base-Backbone interact. energy: 0.307 local terms energy: -70.139997 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -173.567887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.567887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.567887 (E_RNA) where: Base-Base interactions energy: -114.532 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.535 local terms energy: -58.501430 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -4.793 tors. eta vs tors. theta energy: -9.255 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: 136 Temperature: 1.300000 Total energy: -98.306657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.306657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.306657 (E_RNA) where: Base-Base interactions energy: -40.857 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.336 local terms energy: -57.113067 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -4.268 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -89.722299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.722299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.722299 (E_RNA) where: Base-Base interactions energy: -28.557 where: short stacking energy: -22.427 Base-Backbone interact. energy: -0.263 local terms energy: -60.902459 where: bonds (distance) C4'-P energy: -6.678 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -268.418120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.418120 (E_RNA) where: Base-Base interactions energy: -177.880 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.323 local terms energy: -90.215280 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -21.517 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: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -232.708776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.708776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.708776 (E_RNA) where: Base-Base interactions energy: -143.306 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.706 local terms energy: -88.696674 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -215.689306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.689306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.689306 (E_RNA) where: Base-Base interactions energy: -133.274 where: short stacking energy: -72.347 Base-Backbone interact. energy: -0.004 local terms energy: -82.411919 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -202.774196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.774196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.774196 (E_RNA) where: Base-Base interactions energy: -123.001 where: short stacking energy: -60.602 Base-Backbone interact. energy: -0.749 local terms energy: -79.024021 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -17.664 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: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -198.545587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.545587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.545587 (E_RNA) where: Base-Base interactions energy: -121.368 where: short stacking energy: -58.964 Base-Backbone interact. energy: -0.413 local terms energy: -76.764248 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -173.859132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.859132 (E_RNA) where: Base-Base interactions energy: -117.015 where: short stacking energy: -48.531 Base-Backbone interact. energy: -0.186 local terms energy: -56.658663 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -3.788 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: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -177.739096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.739096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.739096 (E_RNA) where: Base-Base interactions energy: -116.005 where: short stacking energy: -52.365 Base-Backbone interact. energy: -0.874 local terms energy: -60.859934 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -93.394932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.394932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.394932 (E_RNA) where: Base-Base interactions energy: -36.158 where: short stacking energy: -30.903 Base-Backbone interact. energy: -0.145 local terms energy: -57.092029 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -4.787 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: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -100.539032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.539032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.539032 (E_RNA) where: Base-Base interactions energy: -40.568 where: short stacking energy: -26.767 Base-Backbone interact. energy: 0.464 local terms energy: -60.434376 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -84.253217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.253217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.253217 (E_RNA) where: Base-Base interactions energy: -26.622 where: short stacking energy: -26.622 Base-Backbone interact. energy: -0.025 local terms energy: -57.606620 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -268.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.926031 (E_RNA) where: Base-Base interactions energy: -184.413 where: short stacking energy: -69.777 Base-Backbone interact. energy: 1.128 local terms energy: -85.640400 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -230.107234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.107234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.107234 (E_RNA) where: Base-Base interactions energy: -142.365 where: short stacking energy: -78.578 Base-Backbone interact. energy: -0.307 local terms energy: -87.435070 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -215.113751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.113751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.113751 (E_RNA) where: Base-Base interactions energy: -134.792 where: short stacking energy: -72.429 Base-Backbone interact. energy: -0.013 local terms energy: -80.308715 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -11.651 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -20.671 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: 138 Temperature: 1.050000 Total energy: -215.680297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.680297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.680297 (E_RNA) where: Base-Base interactions energy: -141.939 where: short stacking energy: -60.522 Base-Backbone interact. energy: 0.552 local terms energy: -74.293279 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -16.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -212.614362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.614362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.614362 (E_RNA) where: Base-Base interactions energy: -138.668 where: short stacking energy: -61.542 Base-Backbone interact. energy: -0.191 local terms energy: -73.755356 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -15.537 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -188.886579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.886579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.886579 (E_RNA) where: Base-Base interactions energy: -118.947 where: short stacking energy: -62.141 Base-Backbone interact. energy: -1.430 local terms energy: -68.510006 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -103.775279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.775279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.775279 (E_RNA) where: Base-Base interactions energy: -46.479 where: short stacking energy: -36.905 Base-Backbone interact. energy: -0.100 local terms energy: -57.195744 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -6.781 tors. eta vs tors. theta energy: -6.022 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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -169.602251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.602251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.602251 (E_RNA) where: Base-Base interactions energy: -104.629 where: short stacking energy: -55.055 Base-Backbone interact. energy: 1.602 local terms energy: -66.574748 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -92.142813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.142813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.142813 (E_RNA) where: Base-Base interactions energy: -25.367 where: short stacking energy: -19.624 Base-Backbone interact. energy: -0.658 local terms energy: -66.118644 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -4.808 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: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -91.468468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.468468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.468468 (E_RNA) where: Base-Base interactions energy: -36.462 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.347 local terms energy: -54.658760 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -2.851 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -278.067360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.067360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.067360 (E_RNA) where: Base-Base interactions energy: -192.655 where: short stacking energy: -79.975 Base-Backbone interact. energy: -0.514 local terms energy: -84.898856 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -217.407138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.407138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.407138 (E_RNA) where: Base-Base interactions energy: -133.413 where: short stacking energy: -61.782 Base-Backbone interact. energy: 0.197 local terms energy: -84.191988 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: -21.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -221.377178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.377178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.377178 (E_RNA) where: Base-Base interactions energy: -140.188 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.358 local terms energy: -80.830998 where: bonds (distance) C4'-P energy: -11.931 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -221.602440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.602440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.602440 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.522 local terms energy: -85.577487 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -196.657478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.657478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.657478 (E_RNA) where: Base-Base interactions energy: -114.203 where: short stacking energy: -58.873 Base-Backbone interact. energy: 0.269 local terms energy: -82.722751 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -17.838 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: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -197.622068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.622068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.622068 (E_RNA) where: Base-Base interactions energy: -125.009 where: short stacking energy: -57.057 Base-Backbone interact. energy: -0.388 local terms energy: -72.225485 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -7.303 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: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -116.720269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.720269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.720269 (E_RNA) where: Base-Base interactions energy: -52.083 where: short stacking energy: -36.438 Base-Backbone interact. energy: -1.229 local terms energy: -63.408288 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -7.750 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -11.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -175.513119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.513119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.513119 (E_RNA) where: Base-Base interactions energy: -106.837 where: short stacking energy: -46.109 Base-Backbone interact. energy: -0.151 local terms energy: -68.524778 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -12.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -101.193820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.193820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.193820 (E_RNA) where: Base-Base interactions energy: -40.847 where: short stacking energy: -37.501 Base-Backbone interact. energy: -0.015 local terms energy: -60.331759 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -90.329019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.329019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.329019 (E_RNA) where: Base-Base interactions energy: -39.889 where: short stacking energy: -21.194 Base-Backbone interact. energy: -0.126 local terms energy: -50.313388 where: bonds (distance) C4'-P energy: -15.451 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: 1.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -274.203959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.203959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.203959 (E_RNA) where: Base-Base interactions energy: -187.776 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.604 local terms energy: -85.823775 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -229.780210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.780210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.780210 (E_RNA) where: Base-Base interactions energy: -140.684 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.420 local terms energy: -88.676802 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -220.728705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.728705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.728705 (E_RNA) where: Base-Base interactions energy: -132.788 where: short stacking energy: -65.667 Base-Backbone interact. energy: -0.084 local terms energy: -87.856198 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -212.078816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.078816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.078816 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.044 local terms energy: -79.122218 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -195.603162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.603162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.603162 (E_RNA) where: Base-Base interactions energy: -121.430 where: short stacking energy: -58.372 Base-Backbone interact. energy: -0.316 local terms energy: -73.857476 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -9.067 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: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -206.783107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.783107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.783107 (E_RNA) where: Base-Base interactions energy: -123.615 where: short stacking energy: -58.311 Base-Backbone interact. energy: -0.086 local terms energy: -83.081740 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -15.929 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: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -195.378705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.378705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378705 (E_RNA) where: Base-Base interactions energy: -112.886 where: short stacking energy: -50.536 Base-Backbone interact. energy: -0.163 local terms energy: -82.329810 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -18.421 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: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -102.682898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.682898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.682898 (E_RNA) where: Base-Base interactions energy: -42.381 where: short stacking energy: -31.202 Base-Backbone interact. energy: -0.169 local terms energy: -60.132093 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -93.299436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.299436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.299436 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -26.104 Base-Backbone interact. energy: -0.329 local terms energy: -56.753732 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: 0.341 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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -86.367337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.367337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.367337 (E_RNA) where: Base-Base interactions energy: -38.924 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.256 local terms energy: -47.186614 where: bonds (distance) C4'-P energy: -9.121 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -9.782 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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -269.712543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.712543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.712543 (E_RNA) where: Base-Base interactions energy: -194.370 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.346 local terms energy: -74.997163 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -8.137 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -230.299593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.299593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.299593 (E_RNA) where: Base-Base interactions energy: -145.360 where: short stacking energy: -69.219 Base-Backbone interact. energy: -0.213 local terms energy: -84.726443 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -18.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -214.436166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.436166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.436166 (E_RNA) where: Base-Base interactions energy: -136.556 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.056 local terms energy: -77.824414 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -211.469234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.469234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.469234 (E_RNA) where: Base-Base interactions energy: -128.586 where: short stacking energy: -78.940 Base-Backbone interact. energy: -0.727 local terms energy: -82.156604 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -197.736398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.736398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.736398 (E_RNA) where: Base-Base interactions energy: -122.480 where: short stacking energy: -65.561 Base-Backbone interact. energy: -0.714 local terms energy: -74.542892 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -200.945849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.945849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.945849 (E_RNA) where: Base-Base interactions energy: -118.875 where: short stacking energy: -62.505 Base-Backbone interact. energy: -0.711 local terms energy: -81.359625 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -19.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -164.607227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.607227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.607227 (E_RNA) where: Base-Base interactions energy: -99.963 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.171 local terms energy: -64.472338 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -102.870403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.870403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.870403 (E_RNA) where: Base-Base interactions energy: -50.565 where: short stacking energy: -33.117 Base-Backbone interact. energy: -0.177 local terms energy: -52.128238 where: bonds (distance) C4'-P energy: -9.439 bonds (distance) P-C4' energy: -6.688 flat angles C4'-P-C4' energy: -14.510 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -85.792520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.792520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.792520 (E_RNA) where: Base-Base interactions energy: -38.028 where: short stacking energy: -24.228 Base-Backbone interact. energy: -0.880 local terms energy: -46.884622 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -1.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -82.368970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.368970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.368970 (E_RNA) where: Base-Base interactions energy: -22.053 where: short stacking energy: -21.265 Base-Backbone interact. energy: -0.138 local terms energy: -60.177869 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: 1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -264.220194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.220194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.220194 (E_RNA) where: Base-Base interactions energy: -175.856 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.410 local terms energy: -87.954490 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -21.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -229.168744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.168744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.168744 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -79.017 Base-Backbone interact. energy: -0.266 local terms energy: -82.141086 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -227.023145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.023145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.023145 (E_RNA) where: Base-Base interactions energy: -135.813 where: short stacking energy: -73.571 Base-Backbone interact. energy: -0.726 local terms energy: -90.484518 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -23.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -200.603603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.603603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.603603 (E_RNA) where: Base-Base interactions energy: -120.662 where: short stacking energy: -69.286 Base-Backbone interact. energy: 0.402 local terms energy: -80.343536 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -203.769852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.769852 (E_RNA) where: Base-Base interactions energy: -131.462 where: short stacking energy: -63.117 Base-Backbone interact. energy: -0.054 local terms energy: -72.254117 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -196.042324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.042324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.042324 (E_RNA) where: Base-Base interactions energy: -115.777 where: short stacking energy: -51.112 Base-Backbone interact. energy: -0.982 local terms energy: -79.283884 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -170.016124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.016124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.016124 (E_RNA) where: Base-Base interactions energy: -97.582 where: short stacking energy: -49.077 Base-Backbone interact. energy: -0.266 local terms energy: -72.168120 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -9.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -100.997271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.997271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.997271 (E_RNA) where: Base-Base interactions energy: -45.957 where: short stacking energy: -24.804 Base-Backbone interact. energy: -0.900 local terms energy: -54.139574 where: bonds (distance) C4'-P energy: -13.016 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.157 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -87.783700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.783700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.783700 (E_RNA) where: Base-Base interactions energy: -37.638 where: short stacking energy: -36.254 Base-Backbone interact. energy: 0.931 local terms energy: -51.076488 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: 0.605 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -89.644471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.644471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.644471 (E_RNA) where: Base-Base interactions energy: -39.011 where: short stacking energy: -35.682 Base-Backbone interact. energy: -0.563 local terms energy: -50.070871 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -10.407 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -269.332228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.332228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.332228 (E_RNA) where: Base-Base interactions energy: -185.576 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.737 local terms energy: -83.019443 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -227.077960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.077960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.077960 (E_RNA) where: Base-Base interactions energy: -143.557 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.147 local terms energy: -83.373500 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -216.643823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.643823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.643823 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -71.828 Base-Backbone interact. energy: -0.020 local terms energy: -75.762904 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -11.935 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -18.025 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: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -198.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.079438 (E_RNA) where: Base-Base interactions energy: -125.357 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.637 local terms energy: -72.085473 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -13.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -198.142701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.142701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.142701 (E_RNA) where: Base-Base interactions energy: -119.051 where: short stacking energy: -66.842 Base-Backbone interact. energy: -0.304 local terms energy: -78.787406 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -16.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -194.406260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.406260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.406260 (E_RNA) where: Base-Base interactions energy: -115.792 where: short stacking energy: -58.841 Base-Backbone interact. energy: 0.870 local terms energy: -79.483826 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -16.572 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: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -174.299983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.299983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.299983 (E_RNA) where: Base-Base interactions energy: -102.798 where: short stacking energy: -51.842 Base-Backbone interact. energy: -0.698 local terms energy: -70.803258 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -11.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -105.764686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.764686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.764686 (E_RNA) where: Base-Base interactions energy: -39.541 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.066 local terms energy: -66.157310 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -102.473999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.473999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.473999 (E_RNA) where: Base-Base interactions energy: -35.214 where: short stacking energy: -16.505 Base-Backbone interact. energy: -0.186 local terms energy: -67.074359 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -96.421506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.421506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.421506 (E_RNA) where: Base-Base interactions energy: -33.939 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.049 local terms energy: -62.433746 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -10.542 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: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -273.345958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.345958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.345958 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -71.918 Base-Backbone interact. energy: -0.361 local terms energy: -79.924311 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -17.874 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: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -223.909230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.909230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.909230 (E_RNA) where: Base-Base interactions energy: -141.090 where: short stacking energy: -69.950 Base-Backbone interact. energy: -0.092 local terms energy: -82.727805 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -16.701 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: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -222.357641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.357641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.357641 (E_RNA) where: Base-Base interactions energy: -152.359 where: short stacking energy: -67.165 Base-Backbone interact. energy: -0.148 local terms energy: -69.851023 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -13.362 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -201.333281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.333281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.333281 (E_RNA) where: Base-Base interactions energy: -127.747 where: short stacking energy: -61.485 Base-Backbone interact. energy: -0.116 local terms energy: -73.470505 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -201.094810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.094810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.094810 (E_RNA) where: Base-Base interactions energy: -132.553 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.791 local terms energy: -67.750667 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -16.988 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -194.753727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.753727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.753727 (E_RNA) where: Base-Base interactions energy: -119.959 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.185 local terms energy: -74.609766 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -9.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -92.481047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.481047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.481047 (E_RNA) where: Base-Base interactions energy: -41.668 where: short stacking energy: -27.522 Base-Backbone interact. energy: -0.455 local terms energy: -50.358047 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -180.498442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.498442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.498442 (E_RNA) where: Base-Base interactions energy: -116.261 where: short stacking energy: -46.441 Base-Backbone interact. energy: -0.279 local terms energy: -63.958322 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -10.451 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -11.942 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -90.026548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.026548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.026548 (E_RNA) where: Base-Base interactions energy: -42.515 where: short stacking energy: -31.405 Base-Backbone interact. energy: 1.738 local terms energy: -49.249231 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -8.301 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -90.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.817518 (E_RNA) where: Base-Base interactions energy: -36.323 where: short stacking energy: -22.620 Base-Backbone interact. energy: -0.067 local terms energy: -54.427104 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: 1.887 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: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -264.048147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.048147 (E_RNA) where: Base-Base interactions energy: -177.620 where: short stacking energy: -67.164 Base-Backbone interact. energy: -1.176 local terms energy: -85.251999 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -240.051862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051862 (E_RNA) where: Base-Base interactions energy: -153.718 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.031 local terms energy: -86.303133 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -218.225732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.225732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225732 (E_RNA) where: Base-Base interactions energy: -138.845 where: short stacking energy: -70.615 Base-Backbone interact. energy: -0.347 local terms energy: -79.033885 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -216.752887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.752887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.752887 (E_RNA) where: Base-Base interactions energy: -136.103 where: short stacking energy: -71.327 Base-Backbone interact. energy: -0.037 local terms energy: -80.612028 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -18.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -203.029328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.029328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.029328 (E_RNA) where: Base-Base interactions energy: -128.584 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.430 local terms energy: -74.015463 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -20.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -196.589247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.589247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.589247 (E_RNA) where: Base-Base interactions energy: -124.368 where: short stacking energy: -53.741 Base-Backbone interact. energy: 1.358 local terms energy: -73.578759 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -13.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -104.716231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.716231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.716231 (E_RNA) where: Base-Base interactions energy: -53.330 where: short stacking energy: -22.750 Base-Backbone interact. energy: -0.186 local terms energy: -51.199888 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -166.601544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.601544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.601544 (E_RNA) where: Base-Base interactions energy: -104.835 where: short stacking energy: -44.858 Base-Backbone interact. energy: -0.576 local terms energy: -61.190128 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -12.823 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -99.440058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.440058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.440058 (E_RNA) where: Base-Base interactions energy: -43.311 where: short stacking energy: -27.199 Base-Backbone interact. energy: -0.280 local terms energy: -55.848854 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -13.911 flat angles P-C4'-P energy: -8.510 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: 10, replica: 3 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -100.270925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.270925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.270925 (E_RNA) where: Base-Base interactions energy: -46.896 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.628 local terms energy: -52.746925 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.735 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -0.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -241.987967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.987967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.987967 (E_RNA) where: Base-Base interactions energy: -158.637 where: short stacking energy: -73.781 Base-Backbone interact. energy: -0.083 local terms energy: -83.267503 where: bonds (distance) C4'-P energy: -15.418 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -20.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -254.902994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.902994 (E_RNA) where: Base-Base interactions energy: -174.169 where: short stacking energy: -67.332 Base-Backbone interact. energy: -1.424 local terms energy: -79.309964 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -222.238380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.238380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.238380 (E_RNA) where: Base-Base interactions energy: -136.739 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.401 local terms energy: -85.099198 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -19.417 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: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -222.661732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.661732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.661732 (E_RNA) where: Base-Base interactions energy: -147.235 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.023 local terms energy: -75.403654 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: 1.164 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -193.264912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.264912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.264912 (E_RNA) where: Base-Base interactions energy: -117.042 where: short stacking energy: -60.017 Base-Backbone interact. energy: -1.321 local terms energy: -74.902329 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -16.387 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: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -178.619418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.619418 (E_RNA) where: Base-Base interactions energy: -108.172 where: short stacking energy: -54.909 Base-Backbone interact. energy: -0.960 local terms energy: -69.487376 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -171.683525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.683525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.683525 (E_RNA) where: Base-Base interactions energy: -102.930 where: short stacking energy: -46.712 Base-Backbone interact. energy: -1.324 local terms energy: -67.429413 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -102.374330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.374330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.374330 (E_RNA) where: Base-Base interactions energy: -50.567 where: short stacking energy: -37.997 Base-Backbone interact. energy: -0.150 local terms energy: -51.657266 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: 0.019 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -93.352257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.352257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.352257 (E_RNA) where: Base-Base interactions energy: -26.393 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.185 local terms energy: -66.774468 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -99.586389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.586389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.586389 (E_RNA) where: Base-Base interactions energy: -42.720 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.200 local terms energy: -56.666093 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -250.011961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.011961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.011961 (E_RNA) where: Base-Base interactions energy: -157.276 where: short stacking energy: -76.291 Base-Backbone interact. energy: -0.663 local terms energy: -92.072854 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -23.020 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -252.534637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.534637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.534637 (E_RNA) where: Base-Base interactions energy: -168.786 where: short stacking energy: -67.290 Base-Backbone interact. energy: -1.768 local terms energy: -81.981407 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -20.456 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: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -231.020499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.020499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.020499 (E_RNA) where: Base-Base interactions energy: -138.741 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.646 local terms energy: -91.633019 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -207.348168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.348168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.348168 (E_RNA) where: Base-Base interactions energy: -130.392 where: short stacking energy: -66.774 Base-Backbone interact. energy: -0.003 local terms energy: -76.953537 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -9.523 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -201.877694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.877694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.877694 (E_RNA) where: Base-Base interactions energy: -126.329 where: short stacking energy: -63.520 Base-Backbone interact. energy: -0.068 local terms energy: -75.480959 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -18.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -183.430514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.430514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.430514 (E_RNA) where: Base-Base interactions energy: -116.453 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.816 local terms energy: -66.161545 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -13.058 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -163.663480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.663480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.663480 (E_RNA) where: Base-Base interactions energy: -96.299 where: short stacking energy: -39.668 Base-Backbone interact. energy: -0.322 local terms energy: -67.042240 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -115.692629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.692629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.692629 (E_RNA) where: Base-Base interactions energy: -57.588 where: short stacking energy: -36.832 Base-Backbone interact. energy: -0.297 local terms energy: -57.808374 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -87.884754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.884754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.884754 (E_RNA) where: Base-Base interactions energy: -27.937 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.132 local terms energy: -59.816222 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -4.017 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: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -116.020093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.020093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.020093 (E_RNA) where: Base-Base interactions energy: -67.387 where: short stacking energy: -34.085 Base-Backbone interact. energy: -0.104 local terms energy: -48.528882 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -10.231 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -246.116887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.116887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.116887 (E_RNA) where: Base-Base interactions energy: -160.639 where: short stacking energy: -74.782 Base-Backbone interact. energy: -0.103 local terms energy: -85.374582 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -259.252053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.252053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.252053 (E_RNA) where: Base-Base interactions energy: -175.325 where: short stacking energy: -73.248 Base-Backbone interact. energy: -0.753 local terms energy: -83.174477 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -221.847231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.847231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.847231 (E_RNA) where: Base-Base interactions energy: -132.637 where: short stacking energy: -72.985 Base-Backbone interact. energy: -2.603 local terms energy: -86.607287 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -23.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -217.022780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.022780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.022780 (E_RNA) where: Base-Base interactions energy: -133.847 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.097 local terms energy: -83.078844 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -200.408169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.408169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.408169 (E_RNA) where: Base-Base interactions energy: -125.765 where: short stacking energy: -65.002 Base-Backbone interact. energy: -0.122 local terms energy: -74.521528 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -188.979928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.979928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.979928 (E_RNA) where: Base-Base interactions energy: -119.886 where: short stacking energy: -64.048 Base-Backbone interact. energy: -0.177 local terms energy: -68.916848 where: bonds (distance) C4'-P energy: -11.501 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -173.177454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.177454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.177454 (E_RNA) where: Base-Base interactions energy: -100.268 where: short stacking energy: -55.584 Base-Backbone interact. energy: 0.169 local terms energy: -73.078151 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -16.667 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: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -83.605125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.605125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.605125 (E_RNA) where: Base-Base interactions energy: -30.518 where: short stacking energy: -29.595 Base-Backbone interact. energy: -0.481 local terms energy: -52.606155 where: bonds (distance) C4'-P energy: -12.950 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -96.309642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.309642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.309642 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -31.197 Base-Backbone interact. energy: -0.866 local terms energy: -57.517420 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -0.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -83.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.991795 (E_RNA) where: Base-Base interactions energy: -31.146 where: short stacking energy: -22.820 Base-Backbone interact. energy: 0.177 local terms energy: -53.022964 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -251.066495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.066495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.066495 (E_RNA) where: Base-Base interactions energy: -165.337 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.175 local terms energy: -85.553704 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -253.598705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.598705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.598705 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -74.694 Base-Backbone interact. energy: -0.539 local terms energy: -80.551944 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -206.028590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.028590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.028590 (E_RNA) where: Base-Base interactions energy: -127.095 where: short stacking energy: -62.704 Base-Backbone interact. energy: -0.155 local terms energy: -78.777661 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -220.388551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.388551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388551 (E_RNA) where: Base-Base interactions energy: -144.064 where: short stacking energy: -73.158 Base-Backbone interact. energy: -1.039 local terms energy: -75.285359 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -206.801675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.801675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.801675 (E_RNA) where: Base-Base interactions energy: -128.529 where: short stacking energy: -64.661 Base-Backbone interact. energy: -0.123 local terms energy: -78.149782 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -15.126 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: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -194.104177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.104177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.104177 (E_RNA) where: Base-Base interactions energy: -117.843 where: short stacking energy: -58.906 Base-Backbone interact. energy: -0.136 local terms energy: -76.125502 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -13.283 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -165.580153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.580153 (E_RNA) where: Base-Base interactions energy: -105.022 where: short stacking energy: -53.792 Base-Backbone interact. energy: 0.976 local terms energy: -61.533723 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -100.253855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.253855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.253855 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -34.664 Base-Backbone interact. energy: 0.142 local terms energy: -60.704676 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -92.745627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.745627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.745627 (E_RNA) where: Base-Base interactions energy: -36.397 where: short stacking energy: -25.622 Base-Backbone interact. energy: -0.277 local terms energy: -56.072054 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -2.908 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: 10, replica: 5 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -87.384812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.384812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.384812 (E_RNA) where: Base-Base interactions energy: -28.932 where: short stacking energy: -24.397 Base-Backbone interact. energy: -0.272 local terms energy: -58.180931 where: bonds (distance) C4'-P energy: -7.564 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -269.688822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.688822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.688822 (E_RNA) where: Base-Base interactions energy: -185.251 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.638 local terms energy: -83.800370 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -9.351 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -229.043346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.043346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.043346 (E_RNA) where: Base-Base interactions energy: -140.688 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.282 local terms energy: -88.072993 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -222.655872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.655872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.655872 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.013 local terms energy: -83.753112 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -208.524750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.524750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.524750 (E_RNA) where: Base-Base interactions energy: -132.591 where: short stacking energy: -66.563 Base-Backbone interact. energy: -0.031 local terms energy: -75.901873 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -204.785291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.785291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.785291 (E_RNA) where: Base-Base interactions energy: -134.128 where: short stacking energy: -67.348 Base-Backbone interact. energy: -0.753 local terms energy: -69.904137 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -202.108445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.108445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.108445 (E_RNA) where: Base-Base interactions energy: -135.570 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.430 local terms energy: -66.108374 where: bonds (distance) C4'-P energy: -7.103 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -153.995367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.995367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.995367 (E_RNA) where: Base-Base interactions energy: -93.082 where: short stacking energy: -45.986 Base-Backbone interact. energy: 2.676 local terms energy: -63.588556 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -98.680272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.680272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.680272 (E_RNA) where: Base-Base interactions energy: -31.036 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.376 local terms energy: -67.268479 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -2.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -95.798868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.798868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.798868 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -36.662 Base-Backbone interact. energy: 0.070 local terms energy: -58.560247 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -87.236337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.236337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.236337 (E_RNA) where: Base-Base interactions energy: -34.334 where: short stacking energy: -25.750 Base-Backbone interact. energy: 0.930 local terms energy: -53.832362 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -271.155454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.155454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.155454 (E_RNA) where: Base-Base interactions energy: -188.522 where: short stacking energy: -75.611 Base-Backbone interact. energy: -0.288 local terms energy: -82.344831 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -18.272 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -248.413997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.413997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.413997 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -76.409 Base-Backbone interact. energy: -0.662 local terms energy: -87.056989 where: bonds (distance) C4'-P energy: -13.815 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -20.609 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: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -222.879297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.879297 (E_RNA) where: Base-Base interactions energy: -134.242 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.695 local terms energy: -87.942325 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -195.801730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801730 (E_RNA) where: Base-Base interactions energy: -113.022 where: short stacking energy: -49.683 Base-Backbone interact. energy: -0.930 local terms energy: -81.849908 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -9.097 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: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -200.831691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.831691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.831691 (E_RNA) where: Base-Base interactions energy: -127.909 where: short stacking energy: -60.152 Base-Backbone interact. energy: 0.243 local terms energy: -73.165855 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -194.210788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.210788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.210788 (E_RNA) where: Base-Base interactions energy: -114.582 where: short stacking energy: -53.546 Base-Backbone interact. energy: 0.798 local terms energy: -80.426294 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -12.633 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -177.676254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.676254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.676254 (E_RNA) where: Base-Base interactions energy: -110.734 where: short stacking energy: -44.604 Base-Backbone interact. energy: -0.072 local terms energy: -66.869919 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -5.473 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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -119.128847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.128847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.128847 (E_RNA) where: Base-Base interactions energy: -54.129 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.186 local terms energy: -64.813917 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -0.229 tors. eta vs tors. theta energy: -11.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -91.540082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.540082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540082 (E_RNA) where: Base-Base interactions energy: -28.402 where: short stacking energy: -20.042 Base-Backbone interact. energy: -0.046 local terms energy: -63.091707 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: 2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -98.736831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.736831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.736831 (E_RNA) where: Base-Base interactions energy: -35.831 where: short stacking energy: -35.831 Base-Backbone interact. energy: -1.081 local terms energy: -61.824692 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -270.328305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.328305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.328305 (E_RNA) where: Base-Base interactions energy: -184.524 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.767 local terms energy: -85.036674 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -22.543 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: 152 Temperature: 0.950000 Total energy: -224.307141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.307141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.307141 (E_RNA) where: Base-Base interactions energy: -145.008 where: short stacking energy: -75.255 Base-Backbone interact. energy: -0.047 local terms energy: -79.252595 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -221.863727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.863727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.863727 (E_RNA) where: Base-Base interactions energy: -134.542 where: short stacking energy: -63.911 Base-Backbone interact. energy: -0.548 local terms energy: -86.773123 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -20.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -192.788359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.788359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.788359 (E_RNA) where: Base-Base interactions energy: -118.234 where: short stacking energy: -53.733 Base-Backbone interact. energy: -1.380 local terms energy: -73.174277 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -200.779981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.779981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.779981 (E_RNA) where: Base-Base interactions energy: -127.661 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.329 local terms energy: -72.789202 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -9.938 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -18.286 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: 152 Temperature: 1.150000 Total energy: -196.004247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.004247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.004247 (E_RNA) where: Base-Base interactions energy: -127.132 where: short stacking energy: -50.909 Base-Backbone interact. energy: 0.411 local terms energy: -69.282392 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -190.437821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.437821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.437821 (E_RNA) where: Base-Base interactions energy: -119.995 where: short stacking energy: -54.319 Base-Backbone interact. energy: -0.155 local terms energy: -70.288358 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -9.061 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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -169.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.473808 (E_RNA) where: Base-Base interactions energy: -106.510 where: short stacking energy: -46.395 Base-Backbone interact. energy: -0.148 local terms energy: -62.815450 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -13.110 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -100.860826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.860826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.860826 (E_RNA) where: Base-Base interactions energy: -41.197 where: short stacking energy: -41.197 Base-Backbone interact. energy: -0.198 local terms energy: -59.465381 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -90.635267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.635267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.635267 (E_RNA) where: Base-Base interactions energy: -31.825 where: short stacking energy: -31.513 Base-Backbone interact. energy: 0.372 local terms energy: -59.182159 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -262.484848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.484848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.484848 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -67.920 Base-Backbone interact. energy: -0.596 local terms energy: -83.335236 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -19.753 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: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -230.186028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.186028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.186028 (E_RNA) where: Base-Base interactions energy: -152.106 where: short stacking energy: -68.368 Base-Backbone interact. energy: -0.153 local terms energy: -77.926653 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -206.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.066566 (E_RNA) where: Base-Base interactions energy: -127.253 where: short stacking energy: -56.808 Base-Backbone interact. energy: -0.758 local terms energy: -78.055432 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -213.687119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.687119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.687119 (E_RNA) where: Base-Base interactions energy: -128.685 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.089 local terms energy: -84.913141 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -17.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -192.417008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.417008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.417008 (E_RNA) where: Base-Base interactions energy: -117.942 where: short stacking energy: -55.374 Base-Backbone interact. energy: -0.858 local terms energy: -73.617648 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -194.717344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.717344 (E_RNA) where: Base-Base interactions energy: -114.977 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.680 local terms energy: -79.060020 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -20.697 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -171.835668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.835668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.835668 (E_RNA) where: Base-Base interactions energy: -108.612 where: short stacking energy: -50.909 Base-Backbone interact. energy: -0.112 local terms energy: -63.111375 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -183.643245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.643245 (E_RNA) where: Base-Base interactions energy: -122.337 where: short stacking energy: -49.650 Base-Backbone interact. energy: -0.569 local terms energy: -60.737201 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -91.113845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.113845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.113845 (E_RNA) where: Base-Base interactions energy: -34.838 where: short stacking energy: -34.359 Base-Backbone interact. energy: -0.173 local terms energy: -56.102626 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -10.013 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -94.510228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.510228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.510228 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -28.275 Base-Backbone interact. energy: -0.176 local terms energy: -59.312676 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -2.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -266.114314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.114314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.114314 (E_RNA) where: Base-Base interactions energy: -183.263 where: short stacking energy: -71.298 Base-Backbone interact. energy: -1.143 local terms energy: -81.708487 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -223.272335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.272335 (E_RNA) where: Base-Base interactions energy: -138.368 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.003 local terms energy: -84.901734 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.900 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -196.833181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.833181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.833181 (E_RNA) where: Base-Base interactions energy: -119.661 where: short stacking energy: -63.460 Base-Backbone interact. energy: -0.254 local terms energy: -76.917947 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -15.475 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -204.915110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.915110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.915110 (E_RNA) where: Base-Base interactions energy: -125.961 where: short stacking energy: -64.614 Base-Backbone interact. energy: -0.415 local terms energy: -78.539019 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -16.504 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: 154 Temperature: 1.100000 Total energy: -193.371685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.371685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.371685 (E_RNA) where: Base-Base interactions energy: -121.321 where: short stacking energy: -58.371 Base-Backbone interact. energy: 0.013 local terms energy: -72.063249 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -190.002830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.002830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.002830 (E_RNA) where: Base-Base interactions energy: -126.648 where: short stacking energy: -58.742 Base-Backbone interact. energy: -0.362 local terms energy: -62.992081 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -11.560 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -10.574 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: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -194.235104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.235104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.235104 (E_RNA) where: Base-Base interactions energy: -127.727 where: short stacking energy: -59.167 Base-Backbone interact. energy: 0.188 local terms energy: -66.696053 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -174.752292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.752292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.752292 (E_RNA) where: Base-Base interactions energy: -101.762 where: short stacking energy: -45.200 Base-Backbone interact. energy: -0.815 local terms energy: -72.175998 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -12.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -105.753095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.753095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.753095 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -31.052 Base-Backbone interact. energy: -0.095 local terms energy: -47.878763 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -8.261 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -6.250 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: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -87.473542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.473542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.473542 (E_RNA) where: Base-Base interactions energy: -25.867 where: short stacking energy: -25.867 Base-Backbone interact. energy: -0.367 local terms energy: -61.239779 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -7.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -266.942220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.942220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.942220 (E_RNA) where: Base-Base interactions energy: -182.833 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.542 local terms energy: -83.567537 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -228.777219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.777219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.777219 (E_RNA) where: Base-Base interactions energy: -144.797 where: short stacking energy: -71.193 Base-Backbone interact. energy: -0.613 local terms energy: -83.367744 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -19.497 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: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -214.509301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.509301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.509301 (E_RNA) where: Base-Base interactions energy: -132.373 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.315 local terms energy: -81.821685 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -201.630655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.630655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.630655 (E_RNA) where: Base-Base interactions energy: -123.015 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.427 local terms energy: -78.188149 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -14.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -188.991159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.991159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.991159 (E_RNA) where: Base-Base interactions energy: -110.494 where: short stacking energy: -47.498 Base-Backbone interact. energy: -0.485 local terms energy: -78.011498 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -185.344173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.344173 (E_RNA) where: Base-Base interactions energy: -118.128 where: short stacking energy: -52.430 Base-Backbone interact. energy: 0.253 local terms energy: -67.468875 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -10.199 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -13.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -187.848713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.848713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.848713 (E_RNA) where: Base-Base interactions energy: -122.421 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.012 local terms energy: -65.415506 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -8.982 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -164.123916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.123916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.123916 (E_RNA) where: Base-Base interactions energy: -101.833 where: short stacking energy: -55.866 Base-Backbone interact. energy: -0.007 local terms energy: -62.284317 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -92.994116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.994116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.994116 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -30.897 Base-Backbone interact. energy: -1.061 local terms energy: -49.037662 where: bonds (distance) C4'-P energy: -8.262 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -84.940936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.940936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.940936 (E_RNA) where: Base-Base interactions energy: -27.120 where: short stacking energy: -27.120 Base-Backbone interact. energy: 0.970 local terms energy: -58.791416 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -275.979005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.979005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.979005 (E_RNA) where: Base-Base interactions energy: -188.336 where: short stacking energy: -70.223 Base-Backbone interact. energy: -0.681 local terms energy: -86.962076 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -236.087244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.087244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.087244 (E_RNA) where: Base-Base interactions energy: -151.686 where: short stacking energy: -82.625 Base-Backbone interact. energy: -1.288 local terms energy: -83.112573 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -20.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -220.098621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.098621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098621 (E_RNA) where: Base-Base interactions energy: -138.382 where: short stacking energy: -74.259 Base-Backbone interact. energy: -0.038 local terms energy: -81.678389 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -21.095 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: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -210.978908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.978908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.978908 (E_RNA) where: Base-Base interactions energy: -132.744 where: short stacking energy: -75.826 Base-Backbone interact. energy: -0.865 local terms energy: -77.369637 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -205.353410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.353410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.353410 (E_RNA) where: Base-Base interactions energy: -120.068 where: short stacking energy: -60.575 Base-Backbone interact. energy: -0.015 local terms energy: -85.270349 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -197.621515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621515 (E_RNA) where: Base-Base interactions energy: -133.105 where: short stacking energy: -69.944 Base-Backbone interact. energy: -0.834 local terms energy: -63.683107 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -17.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -160.366644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.366644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.366644 (E_RNA) where: Base-Base interactions energy: -99.722 where: short stacking energy: -47.643 Base-Backbone interact. energy: -0.324 local terms energy: -60.321503 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -9.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -194.015776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.015776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.015776 (E_RNA) where: Base-Base interactions energy: -117.053 where: short stacking energy: -53.921 Base-Backbone interact. energy: -0.474 local terms energy: -76.488041 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -92.081053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.081053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.081053 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.254 local terms energy: -51.361537 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -91.794694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.794694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.794694 (E_RNA) where: Base-Base interactions energy: -35.096 where: short stacking energy: -21.386 Base-Backbone interact. energy: -0.429 local terms energy: -56.269927 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -268.142950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142950 (E_RNA) where: Base-Base interactions energy: -169.966 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.827 local terms energy: -97.349703 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -25.938 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -222.479148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.479148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.479148 (E_RNA) where: Base-Base interactions energy: -141.417 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.188 local terms energy: -80.874684 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -230.159723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.159723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.159723 (E_RNA) where: Base-Base interactions energy: -143.668 where: short stacking energy: -69.957 Base-Backbone interact. energy: 0.131 local terms energy: -86.622858 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -200.397842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.397842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.397842 (E_RNA) where: Base-Base interactions energy: -128.478 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.430 local terms energy: -71.490533 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -209.883387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.883387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.883387 (E_RNA) where: Base-Base interactions energy: -127.408 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.179 local terms energy: -82.296183 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -197.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.856779 (E_RNA) where: Base-Base interactions energy: -129.076 where: short stacking energy: -59.653 Base-Backbone interact. energy: -0.475 local terms energy: -68.305274 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -8.896 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: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -187.664728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.664728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.664728 (E_RNA) where: Base-Base interactions energy: -115.168 where: short stacking energy: -56.306 Base-Backbone interact. energy: -0.181 local terms energy: -72.315726 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -121.904459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.904459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.904459 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -45.642 Base-Backbone interact. energy: 1.686 local terms energy: -59.747122 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -10.711 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -175.227173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.227173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.227173 (E_RNA) where: Base-Base interactions energy: -105.069 where: short stacking energy: -43.148 Base-Backbone interact. energy: -0.242 local terms energy: -69.916314 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -8.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -99.108570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.108570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.108570 (E_RNA) where: Base-Base interactions energy: -40.807 where: short stacking energy: -40.807 Base-Backbone interact. energy: -1.310 local terms energy: -56.990916 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -4.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -266.306475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.306475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.306475 (E_RNA) where: Base-Base interactions energy: -175.566 where: short stacking energy: -79.710 Base-Backbone interact. energy: -0.603 local terms energy: -90.137033 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -21.021 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: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -231.813191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.813191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813191 (E_RNA) where: Base-Base interactions energy: -152.284 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.029 local terms energy: -79.500808 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -22.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -217.603301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.603301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.603301 (E_RNA) where: Base-Base interactions energy: -133.815 where: short stacking energy: -67.801 Base-Backbone interact. energy: -0.071 local terms energy: -83.717114 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -207.986099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.986099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.986099 (E_RNA) where: Base-Base interactions energy: -131.396 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.111 local terms energy: -76.478902 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -16.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -204.062396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.062396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.062396 (E_RNA) where: Base-Base interactions energy: -128.631 where: short stacking energy: -58.242 Base-Backbone interact. energy: -0.074 local terms energy: -75.357715 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -15.889 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -180.927550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.927550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.927550 (E_RNA) where: Base-Base interactions energy: -104.544 where: short stacking energy: -55.786 Base-Backbone interact. energy: -0.132 local terms energy: -76.251359 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -184.136895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.136895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.136895 (E_RNA) where: Base-Base interactions energy: -110.249 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.685 local terms energy: -73.203609 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -8.501 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: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -85.949218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.949218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.949218 (E_RNA) where: Base-Base interactions energy: -33.196 where: short stacking energy: -31.742 Base-Backbone interact. energy: -0.383 local terms energy: -52.369619 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -162.994242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.994242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.994242 (E_RNA) where: Base-Base interactions energy: -93.947 where: short stacking energy: -47.515 Base-Backbone interact. energy: -0.605 local terms energy: -68.442890 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -10.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -87.704730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.704730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.704730 (E_RNA) where: Base-Base interactions energy: -35.523 where: short stacking energy: -21.067 Base-Backbone interact. energy: -1.219 local terms energy: -50.962418 where: bonds (distance) C4'-P energy: -9.683 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -257.712340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.712340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.712340 (E_RNA) where: Base-Base interactions energy: -171.084 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.457 local terms energy: -86.171342 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -225.061395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.061395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.061395 (E_RNA) where: Base-Base interactions energy: -142.508 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.098 local terms energy: -82.454878 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -22.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -209.590825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590825 (E_RNA) where: Base-Base interactions energy: -130.703 where: short stacking energy: -57.614 Base-Backbone interact. energy: -0.008 local terms energy: -78.879451 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -214.788145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.788145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.788145 (E_RNA) where: Base-Base interactions energy: -134.418 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.191 local terms energy: -80.178437 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -195.264540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.264540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.264540 (E_RNA) where: Base-Base interactions energy: -125.419 where: short stacking energy: -62.698 Base-Backbone interact. energy: -0.187 local terms energy: -69.659026 where: bonds (distance) C4'-P energy: -11.803 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -202.069721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.069721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069721 (E_RNA) where: Base-Base interactions energy: -126.256 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.086 local terms energy: -75.727311 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -16.954 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -180.056789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.056789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.056789 (E_RNA) where: Base-Base interactions energy: -110.536 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.473 local terms energy: -69.047659 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -12.912 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -172.484860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.484860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.484860 (E_RNA) where: Base-Base interactions energy: -108.624 where: short stacking energy: -45.045 Base-Backbone interact. energy: -0.869 local terms energy: -62.992110 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -101.683180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.683180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.683180 (E_RNA) where: Base-Base interactions energy: -48.113 where: short stacking energy: -33.773 Base-Backbone interact. energy: -0.061 local terms energy: -53.509147 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -0.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -110.617494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.617494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.617494 (E_RNA) where: Base-Base interactions energy: -52.806 where: short stacking energy: -19.387 Base-Backbone interact. energy: -0.306 local terms energy: -57.505412 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: 3.207 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: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -260.761726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.761726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.761726 (E_RNA) where: Base-Base interactions energy: -185.230 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.412 local terms energy: -75.119925 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.532 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -221.069228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.069228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.069228 (E_RNA) where: Base-Base interactions energy: -134.150 where: short stacking energy: -71.653 Base-Backbone interact. energy: -0.308 local terms energy: -86.611889 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -221.572760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.572760 (E_RNA) where: Base-Base interactions energy: -137.571 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.619 local terms energy: -83.382721 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -202.985385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.985385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.985385 (E_RNA) where: Base-Base interactions energy: -131.835 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.006 local terms energy: -71.144444 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -211.917856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.917856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.917856 (E_RNA) where: Base-Base interactions energy: -126.080 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.196 local terms energy: -85.641452 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -16.477 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -176.987600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.987600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.987600 (E_RNA) where: Base-Base interactions energy: -103.128 where: short stacking energy: -55.349 Base-Backbone interact. energy: 0.518 local terms energy: -74.377566 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -177.980821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.980821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.980821 (E_RNA) where: Base-Base interactions energy: -105.399 where: short stacking energy: -55.247 Base-Backbone interact. energy: -0.201 local terms energy: -72.381282 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -11.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -177.670842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.670842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.670842 (E_RNA) where: Base-Base interactions energy: -109.152 where: short stacking energy: -53.129 Base-Backbone interact. energy: -0.165 local terms energy: -68.353873 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -14.393 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -10.873 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -91.259877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.259877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.259877 (E_RNA) where: Base-Base interactions energy: -29.918 where: short stacking energy: -29.918 Base-Backbone interact. energy: -0.278 local terms energy: -61.063746 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -7.721 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: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -95.280242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.280242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.280242 (E_RNA) where: Base-Base interactions energy: -41.323 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.442 local terms energy: -53.515399 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -262.612689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.612689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.612689 (E_RNA) where: Base-Base interactions energy: -183.102 where: short stacking energy: -71.205 Base-Backbone interact. energy: -0.872 local terms energy: -78.639054 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -15.103 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -214.377916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.377916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.377916 (E_RNA) where: Base-Base interactions energy: -142.598 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.016 local terms energy: -71.763730 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -18.153 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -223.496487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.496487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.496487 (E_RNA) where: Base-Base interactions energy: -148.155 where: short stacking energy: -65.536 Base-Backbone interact. energy: 0.231 local terms energy: -75.572342 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -15.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -197.693518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.693518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.693518 (E_RNA) where: Base-Base interactions energy: -121.304 where: short stacking energy: -52.218 Base-Backbone interact. energy: 0.282 local terms energy: -76.671857 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -17.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -203.026880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.026880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.026880 (E_RNA) where: Base-Base interactions energy: -128.058 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.098 local terms energy: -74.871050 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -185.660088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.660088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.660088 (E_RNA) where: Base-Base interactions energy: -115.502 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.219 local terms energy: -69.938406 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -11.861 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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -162.157731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.157731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.157731 (E_RNA) where: Base-Base interactions energy: -96.567 where: short stacking energy: -46.120 Base-Backbone interact. energy: -1.255 local terms energy: -64.336129 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -166.286470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.286470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.286470 (E_RNA) where: Base-Base interactions energy: -109.128 where: short stacking energy: -51.191 Base-Backbone interact. energy: 1.782 local terms energy: -58.940837 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -8.881 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -90.113764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.113764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.113764 (E_RNA) where: Base-Base interactions energy: -30.063 where: short stacking energy: -30.063 Base-Backbone interact. energy: -0.117 local terms energy: -59.933791 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -5.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -81.462908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.462908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.462908 (E_RNA) where: Base-Base interactions energy: -27.120 where: short stacking energy: -21.866 Base-Backbone interact. energy: -0.327 local terms energy: -54.016021 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -11.250 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -267.021799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.021799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.021799 (E_RNA) where: Base-Base interactions energy: -176.846 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.156 local terms energy: -90.020266 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -222.391432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.391432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.391432 (E_RNA) where: Base-Base interactions energy: -137.832 where: short stacking energy: -70.727 Base-Backbone interact. energy: -0.001 local terms energy: -84.558603 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -21.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -227.224082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.224082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.224082 (E_RNA) where: Base-Base interactions energy: -145.960 where: short stacking energy: -65.322 Base-Backbone interact. energy: 1.645 local terms energy: -82.908483 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -15.185 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -209.072033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.072033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.072033 (E_RNA) where: Base-Base interactions energy: -123.750 where: short stacking energy: -55.218 Base-Backbone interact. energy: -0.132 local terms energy: -85.189375 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -15.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -216.044931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.044931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.044931 (E_RNA) where: Base-Base interactions energy: -130.996 where: short stacking energy: -66.103 Base-Backbone interact. energy: -0.971 local terms energy: -84.077577 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -183.273253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.273253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.273253 (E_RNA) where: Base-Base interactions energy: -107.241 where: short stacking energy: -52.387 Base-Backbone interact. energy: -0.063 local terms energy: -75.970104 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -13.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -169.273912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.273912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.273912 (E_RNA) where: Base-Base interactions energy: -107.417 where: short stacking energy: -54.903 Base-Backbone interact. energy: 1.792 local terms energy: -63.649296 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -170.270360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.270360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.270360 (E_RNA) where: Base-Base interactions energy: -105.778 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.555 local terms energy: -63.936590 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -105.985845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.985845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.985845 (E_RNA) where: Base-Base interactions energy: -39.021 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.091 local terms energy: -66.874453 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -88.063736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.063736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.063736 (E_RNA) where: Base-Base interactions energy: -32.506 where: short stacking energy: -28.038 Base-Backbone interact. energy: -0.184 local terms energy: -55.373424 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -2.938 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -264.891018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.891018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.891018 (E_RNA) where: Base-Base interactions energy: -179.542 where: short stacking energy: -74.489 Base-Backbone interact. energy: -0.818 local terms energy: -84.530837 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -15.006 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -19.174 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -226.183177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.183177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.183177 (E_RNA) where: Base-Base interactions energy: -146.037 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.434 local terms energy: -79.711604 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -15.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -227.369300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.369300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.369300 (E_RNA) where: Base-Base interactions energy: -144.254 where: short stacking energy: -60.016 Base-Backbone interact. energy: -0.183 local terms energy: -82.932978 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -16.963 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: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -203.353525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.353525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.353525 (E_RNA) where: Base-Base interactions energy: -127.595 where: short stacking energy: -63.106 Base-Backbone interact. energy: -0.527 local terms energy: -75.230814 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -15.404 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -202.915551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.915551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.915551 (E_RNA) where: Base-Base interactions energy: -125.287 where: short stacking energy: -63.491 Base-Backbone interact. energy: 0.235 local terms energy: -77.863412 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -204.133141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133141 (E_RNA) where: Base-Base interactions energy: -120.252 where: short stacking energy: -59.237 Base-Backbone interact. energy: -0.014 local terms energy: -83.867726 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -183.581283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.581283 (E_RNA) where: Base-Base interactions energy: -106.413 where: short stacking energy: -56.182 Base-Backbone interact. energy: -0.062 local terms energy: -77.106866 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -9.887 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: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -170.932401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.932401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.932401 (E_RNA) where: Base-Base interactions energy: -100.180 where: short stacking energy: -51.119 Base-Backbone interact. energy: -0.176 local terms energy: -70.576560 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -90.469148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.469148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.469148 (E_RNA) where: Base-Base interactions energy: -38.770 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.121 local terms energy: -51.578519 where: bonds (distance) C4'-P energy: -4.534 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -9.736 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -75.918556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.918556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.918556 (E_RNA) where: Base-Base interactions energy: -27.273 where: short stacking energy: -27.273 Base-Backbone interact. energy: -0.121 local terms energy: -48.524282 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -9.831 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -266.346818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.346818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.346818 (E_RNA) where: Base-Base interactions energy: -184.950 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.559 local terms energy: -80.837557 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -216.388962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.388962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.388962 (E_RNA) where: Base-Base interactions energy: -139.760 where: short stacking energy: -66.096 Base-Backbone interact. energy: -0.391 local terms energy: -76.237802 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: -15.675 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: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -214.088611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.088611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.088611 (E_RNA) where: Base-Base interactions energy: -134.002 where: short stacking energy: -73.033 Base-Backbone interact. energy: 0.809 local terms energy: -80.896353 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -210.961352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.961352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.961352 (E_RNA) where: Base-Base interactions energy: -130.094 where: short stacking energy: -64.893 Base-Backbone interact. energy: -0.962 local terms energy: -79.905002 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -19.047 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: 164 Temperature: 1.100000 Total energy: -205.422979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.422979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.422979 (E_RNA) where: Base-Base interactions energy: -119.590 where: short stacking energy: -59.211 Base-Backbone interact. energy: -0.602 local terms energy: -85.231395 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -16.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -190.807992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.807992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.807992 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -51.651 Base-Backbone interact. energy: -0.211 local terms energy: -73.390283 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -197.877350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.877350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.877350 (E_RNA) where: Base-Base interactions energy: -128.247 where: short stacking energy: -69.677 Base-Backbone interact. energy: -1.326 local terms energy: -68.304374 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -11.416 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: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -174.301082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.301082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.301082 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -55.354 Base-Backbone interact. energy: -0.403 local terms energy: -72.450525 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -85.864590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.864590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.864590 (E_RNA) where: Base-Base interactions energy: -32.650 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.233 local terms energy: -52.981664 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -83.513082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.513082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.513082 (E_RNA) where: Base-Base interactions energy: -22.145 where: short stacking energy: -21.472 Base-Backbone interact. energy: -0.267 local terms energy: -61.100954 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -5.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -276.083028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.083028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.083028 (E_RNA) where: Base-Base interactions energy: -190.513 where: short stacking energy: -68.112 Base-Backbone interact. energy: -0.467 local terms energy: -85.102782 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -22.639 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: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -239.543781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.543781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.543781 (E_RNA) where: Base-Base interactions energy: -157.774 where: short stacking energy: -80.538 Base-Backbone interact. energy: 0.041 local terms energy: -81.811319 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -225.662662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.662662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.662662 (E_RNA) where: Base-Base interactions energy: -148.728 where: short stacking energy: -78.429 Base-Backbone interact. energy: -0.119 local terms energy: -76.815425 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -195.917712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917712 (E_RNA) where: Base-Base interactions energy: -122.057 where: short stacking energy: -68.634 Base-Backbone interact. energy: -0.013 local terms energy: -73.847646 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -18.861 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: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -204.247442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.247442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.247442 (E_RNA) where: Base-Base interactions energy: -124.039 where: short stacking energy: -61.678 Base-Backbone interact. energy: -0.069 local terms energy: -80.139811 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -15.613 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -198.815749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.815749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.815749 (E_RNA) where: Base-Base interactions energy: -121.069 where: short stacking energy: -52.271 Base-Backbone interact. energy: -0.494 local terms energy: -77.252920 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -179.199922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.199922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.199922 (E_RNA) where: Base-Base interactions energy: -116.704 where: short stacking energy: -54.404 Base-Backbone interact. energy: -0.114 local terms energy: -62.381895 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -8.433 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: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -165.560950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.560950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.560950 (E_RNA) where: Base-Base interactions energy: -101.109 where: short stacking energy: -42.068 Base-Backbone interact. energy: -0.867 local terms energy: -63.584710 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -94.109726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109726 (E_RNA) where: Base-Base interactions energy: -32.662 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.887 local terms energy: -60.560929 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -12.996 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -81.928882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.928882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.928882 (E_RNA) where: Base-Base interactions energy: -31.955 where: short stacking energy: -30.528 Base-Backbone interact. energy: 0.743 local terms energy: -50.716410 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -252.446964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.446964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.446964 (E_RNA) where: Base-Base interactions energy: -181.060 where: short stacking energy: -68.055 Base-Backbone interact. energy: -0.665 local terms energy: -70.721704 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -13.006 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -225.783909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.783909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.783909 (E_RNA) where: Base-Base interactions energy: -141.537 where: short stacking energy: -65.707 Base-Backbone interact. energy: -0.048 local terms energy: -84.199693 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -17.884 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: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -223.863384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.863384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.863384 (E_RNA) where: Base-Base interactions energy: -146.538 where: short stacking energy: -75.407 Base-Backbone interact. energy: -0.143 local terms energy: -77.183251 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -203.597769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.597769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.597769 (E_RNA) where: Base-Base interactions energy: -127.141 where: short stacking energy: -64.798 Base-Backbone interact. energy: -1.083 local terms energy: -75.373411 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -14.212 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: 10 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -212.506583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.506583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.506583 (E_RNA) where: Base-Base interactions energy: -130.138 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.165 local terms energy: -82.203664 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -202.928968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.928968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.928968 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.018 local terms energy: -77.003105 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -174.443743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.443743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.443743 (E_RNA) where: Base-Base interactions energy: -106.542 where: short stacking energy: -52.968 Base-Backbone interact. energy: 1.344 local terms energy: -69.246367 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -8.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -149.562337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.562337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.562337 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -37.492 Base-Backbone interact. energy: -1.012 local terms energy: -56.290814 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -103.401549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.401549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.401549 (E_RNA) where: Base-Base interactions energy: -41.098 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.109 local terms energy: -62.195241 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -6.928 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: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -85.942043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.942043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.942043 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -31.414 Base-Backbone interact. energy: 0.501 local terms energy: -52.670711 where: bonds (distance) C4'-P energy: -6.655 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -261.737189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.737189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.737189 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -59.978 Base-Backbone interact. energy: -1.580 local terms energy: -80.597647 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -14.621 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -242.680745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.680745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.680745 (E_RNA) where: Base-Base interactions energy: -154.451 where: short stacking energy: -71.767 Base-Backbone interact. energy: 1.626 local terms energy: -89.855677 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -18.856 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -212.443515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.443515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.443515 (E_RNA) where: Base-Base interactions energy: -128.998 where: short stacking energy: -68.321 Base-Backbone interact. energy: -0.307 local terms energy: -83.137872 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -18.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -210.506668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.506668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.506668 (E_RNA) where: Base-Base interactions energy: -128.639 where: short stacking energy: -59.329 Base-Backbone interact. energy: -0.632 local terms energy: -81.235744 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -220.816990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.816990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.816990 (E_RNA) where: Base-Base interactions energy: -143.140 where: short stacking energy: -66.858 Base-Backbone interact. energy: -0.100 local terms energy: -77.576943 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -13.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -179.164701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.164701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.164701 (E_RNA) where: Base-Base interactions energy: -111.871 where: short stacking energy: -49.976 Base-Backbone interact. energy: -0.848 local terms energy: -66.445589 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -6.585 tors. eta vs tors. theta energy: -9.364 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: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -185.837506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.837506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.837506 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -52.737 Base-Backbone interact. energy: -0.642 local terms energy: -73.871131 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -16.454 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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -175.874904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.874904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.874904 (E_RNA) where: Base-Base interactions energy: -107.780 where: short stacking energy: -54.659 Base-Backbone interact. energy: -0.151 local terms energy: -67.943866 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -86.228519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.228519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.228519 (E_RNA) where: Base-Base interactions energy: -33.751 where: short stacking energy: -33.721 Base-Backbone interact. energy: 1.539 local terms energy: -54.016639 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -7.501 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -83.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.772789 (E_RNA) where: Base-Base interactions energy: -27.139 where: short stacking energy: -25.355 Base-Backbone interact. energy: -0.000 local terms energy: -56.633211 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -259.218412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.218412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.218412 (E_RNA) where: Base-Base interactions energy: -182.445 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.634 local terms energy: -76.138911 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -233.844490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.844490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.844490 (E_RNA) where: Base-Base interactions energy: -145.658 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.239 local terms energy: -87.947143 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -224.511541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.511541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.511541 (E_RNA) where: Base-Base interactions energy: -142.378 where: short stacking energy: -75.425 Base-Backbone interact. energy: -0.024 local terms energy: -82.109329 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -20.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -218.187565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.187565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.187565 (E_RNA) where: Base-Base interactions energy: -134.329 where: short stacking energy: -71.191 Base-Backbone interact. energy: -0.679 local terms energy: -83.180195 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -22.303 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -224.466291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.466291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.466291 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -75.673 Base-Backbone interact. energy: -0.678 local terms energy: -85.145909 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -23.419 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -194.220087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.220087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.220087 (E_RNA) where: Base-Base interactions energy: -122.189 where: short stacking energy: -63.699 Base-Backbone interact. energy: -0.491 local terms energy: -71.540551 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -13.538 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: 168 Temperature: 1.200000 Total energy: -181.371119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.371119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.371119 (E_RNA) where: Base-Base interactions energy: -119.230 where: short stacking energy: -53.699 Base-Backbone interact. energy: 0.724 local terms energy: -62.864884 where: bonds (distance) C4'-P energy: -10.871 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -12.605 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: 168 Temperature: 1.250000 Total energy: -180.925984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.925984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.925984 (E_RNA) where: Base-Base interactions energy: -109.984 where: short stacking energy: -46.707 Base-Backbone interact. energy: -0.410 local terms energy: -70.532205 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -93.546534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.546534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.546534 (E_RNA) where: Base-Base interactions energy: -33.429 where: short stacking energy: -23.928 Base-Backbone interact. energy: -0.148 local terms energy: -59.970006 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -1.365 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: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -89.175292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.175292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.175292 (E_RNA) where: Base-Base interactions energy: -24.207 where: short stacking energy: -12.086 Base-Backbone interact. energy: 0.648 local terms energy: -65.616462 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -267.918114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.918114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.918114 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.728 local terms energy: -89.649165 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -21.703 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -229.503465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.503465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.503465 (E_RNA) where: Base-Base interactions energy: -140.954 where: short stacking energy: -67.980 Base-Backbone interact. energy: -0.660 local terms energy: -87.889329 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -20.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -223.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186280 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -72.527 Base-Backbone interact. energy: -0.053 local terms energy: -87.216960 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -17.412 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: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -233.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.471437 (E_RNA) where: Base-Base interactions energy: -147.617 where: short stacking energy: -77.170 Base-Backbone interact. energy: -0.020 local terms energy: -85.835290 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -20.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -210.160455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.160455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.160455 (E_RNA) where: Base-Base interactions energy: -137.233 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.680 local terms energy: -72.247349 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -14.589 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -213.200370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.200370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.200370 (E_RNA) where: Base-Base interactions energy: -134.538 where: short stacking energy: -67.914 Base-Backbone interact. energy: 1.022 local terms energy: -79.685307 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -182.989070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.989070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.989070 (E_RNA) where: Base-Base interactions energy: -119.104 where: short stacking energy: -56.024 Base-Backbone interact. energy: -0.184 local terms energy: -63.700736 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -11.602 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: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -183.546862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.546862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.546862 (E_RNA) where: Base-Base interactions energy: -115.450 where: short stacking energy: -49.649 Base-Backbone interact. energy: -0.460 local terms energy: -67.636079 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -10.390 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -87.884901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.884901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.884901 (E_RNA) where: Base-Base interactions energy: -25.147 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.052 local terms energy: -62.686242 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -85.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.290068 (E_RNA) where: Base-Base interactions energy: -26.282 where: short stacking energy: -26.282 Base-Backbone interact. energy: -0.367 local terms energy: -58.641024 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -250.268888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.268888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.268888 (E_RNA) where: Base-Base interactions energy: -176.560 where: short stacking energy: -60.751 Base-Backbone interact. energy: -0.493 local terms energy: -73.215803 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -16.896 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -15.922 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -220.033044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.033044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.033044 (E_RNA) where: Base-Base interactions energy: -136.818 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.412 local terms energy: -82.802641 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -224.576793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.576793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.576793 (E_RNA) where: Base-Base interactions energy: -146.862 where: short stacking energy: -66.538 Base-Backbone interact. energy: -0.555 local terms energy: -77.159626 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -17.524 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: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -216.489551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.489551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489551 (E_RNA) where: Base-Base interactions energy: -136.253 where: short stacking energy: -76.298 Base-Backbone interact. energy: -0.229 local terms energy: -80.007468 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -16.241 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -199.237042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.237042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.237042 (E_RNA) where: Base-Base interactions energy: -121.039 where: short stacking energy: -62.272 Base-Backbone interact. energy: -0.142 local terms energy: -78.055595 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -14.177 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -196.017951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.017951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.017951 (E_RNA) where: Base-Base interactions energy: -118.248 where: short stacking energy: -65.237 Base-Backbone interact. energy: -0.145 local terms energy: -77.625238 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -197.351587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.351587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.351587 (E_RNA) where: Base-Base interactions energy: -123.317 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.033 local terms energy: -74.001887 where: bonds (distance) C4'-P energy: -14.253 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -20.190 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: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -186.184274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.184274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.184274 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -50.261 Base-Backbone interact. energy: -0.086 local terms energy: -69.100609 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -94.880427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.880427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.880427 (E_RNA) where: Base-Base interactions energy: -27.788 where: short stacking energy: -25.727 Base-Backbone interact. energy: -0.035 local terms energy: -67.057021 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -95.409642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.409642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.409642 (E_RNA) where: Base-Base interactions energy: -43.010 where: short stacking energy: -41.818 Base-Backbone interact. energy: -0.009 local terms energy: -52.390041 where: bonds (distance) C4'-P energy: -7.197 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -260.454521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.454521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.454521 (E_RNA) where: Base-Base interactions energy: -171.776 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.702 local terms energy: -87.976775 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -20.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -228.459206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.459206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.459206 (E_RNA) where: Base-Base interactions energy: -147.180 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.239 local terms energy: -81.039846 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -16.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -212.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.109033 (E_RNA) where: Base-Base interactions energy: -131.222 where: short stacking energy: -64.546 Base-Backbone interact. energy: -0.056 local terms energy: -80.830602 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -19.902 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -207.484039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.484039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.484039 (E_RNA) where: Base-Base interactions energy: -133.680 where: short stacking energy: -56.595 Base-Backbone interact. energy: 0.016 local terms energy: -73.819472 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -201.912637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.912637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.912637 (E_RNA) where: Base-Base interactions energy: -126.547 where: short stacking energy: -69.566 Base-Backbone interact. energy: -0.074 local terms energy: -75.292021 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -200.977453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.977453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.977453 (E_RNA) where: Base-Base interactions energy: -125.026 where: short stacking energy: -67.576 Base-Backbone interact. energy: -0.070 local terms energy: -75.881550 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -194.966556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.966556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.966556 (E_RNA) where: Base-Base interactions energy: -118.096 where: short stacking energy: -57.341 Base-Backbone interact. energy: 0.013 local terms energy: -76.883514 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -178.661317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.661317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.661317 (E_RNA) where: Base-Base interactions energy: -109.824 where: short stacking energy: -51.905 Base-Backbone interact. energy: -0.279 local terms energy: -68.558310 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -92.976650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.976650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.976650 (E_RNA) where: Base-Base interactions energy: -34.883 where: short stacking energy: -34.883 Base-Backbone interact. energy: -0.355 local terms energy: -57.738765 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -11.757 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -94.164662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.164662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.164662 (E_RNA) where: Base-Base interactions energy: -33.550 where: short stacking energy: -32.139 Base-Backbone interact. energy: -0.111 local terms energy: -60.503629 where: bonds (distance) C4'-P energy: -10.346 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -2.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -271.724253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.724253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.724253 (E_RNA) where: Base-Base interactions energy: -181.807 where: short stacking energy: -65.894 Base-Backbone interact. energy: -0.120 local terms energy: -89.797232 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -19.555 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -229.821688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.821688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.821688 (E_RNA) where: Base-Base interactions energy: -147.953 where: short stacking energy: -81.443 Base-Backbone interact. energy: -1.013 local terms energy: -80.855697 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -2.078 tors. eta vs tors. theta energy: -24.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -226.897252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.897252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.897252 (E_RNA) where: Base-Base interactions energy: -134.867 where: short stacking energy: -71.186 Base-Backbone interact. energy: -0.081 local terms energy: -91.949764 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -23.850 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: 172 Temperature: 1.050000 Total energy: -216.561992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561992 (E_RNA) where: Base-Base interactions energy: -136.917 where: short stacking energy: -68.869 Base-Backbone interact. energy: -0.028 local terms energy: -79.616565 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -16.964 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: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -198.623541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.623541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.623541 (E_RNA) where: Base-Base interactions energy: -122.656 where: short stacking energy: -62.021 Base-Backbone interact. energy: -0.054 local terms energy: -75.913872 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -14.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -202.575110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.575110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.575110 (E_RNA) where: Base-Base interactions energy: -126.331 where: short stacking energy: -62.455 Base-Backbone interact. energy: -0.088 local terms energy: -76.156604 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -13.759 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: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -180.686592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.686592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.686592 (E_RNA) where: Base-Base interactions energy: -115.324 where: short stacking energy: -50.224 Base-Backbone interact. energy: -0.087 local terms energy: -65.276068 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -181.372006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.372006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.372006 (E_RNA) where: Base-Base interactions energy: -114.750 where: short stacking energy: -60.536 Base-Backbone interact. energy: -0.540 local terms energy: -66.081782 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -11.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -88.000016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.000016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.000016 (E_RNA) where: Base-Base interactions energy: -23.738 where: short stacking energy: -23.738 Base-Backbone interact. energy: -0.504 local terms energy: -63.757732 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -4.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -78.256669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.256669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.256669 (E_RNA) where: Base-Base interactions energy: -31.579 where: short stacking energy: -19.612 Base-Backbone interact. energy: -0.247 local terms energy: -46.430453 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -12.315 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -269.814815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.814815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.814815 (E_RNA) where: Base-Base interactions energy: -176.919 where: short stacking energy: -85.971 Base-Backbone interact. energy: 2.026 local terms energy: -94.921709 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -239.461028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.461028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.461028 (E_RNA) where: Base-Base interactions energy: -159.804 where: short stacking energy: -73.418 Base-Backbone interact. energy: 2.729 local terms energy: -82.386827 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -20.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -221.976635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.976635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.976635 (E_RNA) where: Base-Base interactions energy: -140.650 where: short stacking energy: -71.594 Base-Backbone interact. energy: -1.324 local terms energy: -80.001879 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -210.421850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.421850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.421850 (E_RNA) where: Base-Base interactions energy: -127.558 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.612 local terms energy: -82.251841 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -14.416 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: 173 Temperature: 1.100000 Total energy: -203.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.162985 (E_RNA) where: Base-Base interactions energy: -128.184 where: short stacking energy: -62.663 Base-Backbone interact. energy: -1.235 local terms energy: -73.744118 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -19.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -203.053216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.053216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.053216 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -61.829 Base-Backbone interact. energy: -1.320 local terms energy: -67.707100 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -10.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -195.519202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.519202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.519202 (E_RNA) where: Base-Base interactions energy: -126.123 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.094 local terms energy: -69.302851 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -179.922048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.922048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.922048 (E_RNA) where: Base-Base interactions energy: -110.494 where: short stacking energy: -50.128 Base-Backbone interact. energy: -0.435 local terms energy: -68.992595 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -102.521271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.521271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.521271 (E_RNA) where: Base-Base interactions energy: -38.664 where: short stacking energy: -32.512 Base-Backbone interact. energy: -0.081 local terms energy: -63.776730 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -89.809899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.809899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.809899 (E_RNA) where: Base-Base interactions energy: -28.376 where: short stacking energy: -25.485 Base-Backbone interact. energy: -0.928 local terms energy: -60.505659 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -270.440686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.440686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.440686 (E_RNA) where: Base-Base interactions energy: -183.569 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.465 local terms energy: -86.405837 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -237.109438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.109438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.109438 (E_RNA) where: Base-Base interactions energy: -155.444 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.245 local terms energy: -81.420880 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -224.314813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.314813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.314813 (E_RNA) where: Base-Base interactions energy: -142.169 where: short stacking energy: -66.558 Base-Backbone interact. energy: -0.163 local terms energy: -81.983245 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -17.805 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -201.018030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.018030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.018030 (E_RNA) where: Base-Base interactions energy: -124.723 where: short stacking energy: -60.319 Base-Backbone interact. energy: -0.241 local terms energy: -76.053878 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -187.252651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.252651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.252651 (E_RNA) where: Base-Base interactions energy: -109.927 where: short stacking energy: -57.815 Base-Backbone interact. energy: -1.504 local terms energy: -75.821759 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -180.174867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.174867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.174867 (E_RNA) where: Base-Base interactions energy: -104.094 where: short stacking energy: -58.267 Base-Backbone interact. energy: -0.024 local terms energy: -76.056891 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -16.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -184.687599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.687599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.687599 (E_RNA) where: Base-Base interactions energy: -107.784 where: short stacking energy: -53.624 Base-Backbone interact. energy: 0.390 local terms energy: -77.293399 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -14.324 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: 174 Temperature: 1.250000 Total energy: -186.753456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.753456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.753456 (E_RNA) where: Base-Base interactions energy: -109.536 where: short stacking energy: -56.093 Base-Backbone interact. energy: -1.362 local terms energy: -75.855247 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -13.705 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: 174 Temperature: 1.300000 Total energy: -92.656247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.656247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.656247 (E_RNA) where: Base-Base interactions energy: -29.876 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.115 local terms energy: -62.664922 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -98.526234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.526234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.526234 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.191 local terms energy: -63.615498 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -262.998896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.998896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.998896 (E_RNA) where: Base-Base interactions energy: -182.279 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.588 local terms energy: -80.132080 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -18.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -227.524980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.524980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.524980 (E_RNA) where: Base-Base interactions energy: -143.824 where: short stacking energy: -69.893 Base-Backbone interact. energy: -0.052 local terms energy: -83.648905 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -218.977874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.977874 (E_RNA) where: Base-Base interactions energy: -141.234 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.171 local terms energy: -77.573164 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -208.929135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.929135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.929135 (E_RNA) where: Base-Base interactions energy: -130.981 where: short stacking energy: -67.704 Base-Backbone interact. energy: -0.198 local terms energy: -77.749908 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -18.152 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: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -196.963366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.963366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.963366 (E_RNA) where: Base-Base interactions energy: -118.088 where: short stacking energy: -56.890 Base-Backbone interact. energy: -0.530 local terms energy: -78.345379 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -15.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -184.804305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.804305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.804305 (E_RNA) where: Base-Base interactions energy: -115.404 where: short stacking energy: -57.873 Base-Backbone interact. energy: 0.083 local terms energy: -69.483606 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -13.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -195.829762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.829762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.829762 (E_RNA) where: Base-Base interactions energy: -128.208 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.286 local terms energy: -67.335485 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -166.819875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.819875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.819875 (E_RNA) where: Base-Base interactions energy: -104.045 where: short stacking energy: -49.388 Base-Backbone interact. energy: -0.130 local terms energy: -62.644044 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -11.428 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -87.800830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.800830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.800830 (E_RNA) where: Base-Base interactions energy: -37.174 where: short stacking energy: -22.394 Base-Backbone interact. energy: -0.107 local terms energy: -50.519568 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -0.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -90.125764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.125764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.125764 (E_RNA) where: Base-Base interactions energy: -30.273 where: short stacking energy: -22.509 Base-Backbone interact. energy: 0.421 local terms energy: -60.274056 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -11.349 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -8.553 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: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -272.436164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.436164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.436164 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -78.345 Base-Backbone interact. energy: 0.208 local terms energy: -82.459951 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -216.576196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.576196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.576196 (E_RNA) where: Base-Base interactions energy: -137.372 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.252 local terms energy: -78.952100 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -18.207 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: 176 Temperature: 1.000000 Total energy: -214.071899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.071899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.071899 (E_RNA) where: Base-Base interactions energy: -133.651 where: short stacking energy: -63.289 Base-Backbone interact. energy: -0.496 local terms energy: -79.925754 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -15.928 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: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -225.874560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.874560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.874560 (E_RNA) where: Base-Base interactions energy: -142.667 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.986 local terms energy: -82.221670 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -23.866 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -206.077796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.077796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.077796 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -64.288 Base-Backbone interact. energy: -0.104 local terms energy: -74.769798 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -208.260187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.260187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.260187 (E_RNA) where: Base-Base interactions energy: -132.099 where: short stacking energy: -69.485 Base-Backbone interact. energy: -0.159 local terms energy: -76.002313 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -187.375773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.375773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.375773 (E_RNA) where: Base-Base interactions energy: -112.895 where: short stacking energy: -54.806 Base-Backbone interact. energy: 1.147 local terms energy: -75.627275 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -14.639 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: 176 Temperature: 1.250000 Total energy: -185.680983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.680983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.680983 (E_RNA) where: Base-Base interactions energy: -115.431 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.221 local terms energy: -70.028678 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -92.510714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.510714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.510714 (E_RNA) where: Base-Base interactions energy: -39.980 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.070 local terms energy: -52.460265 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -91.587621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.587621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.587621 (E_RNA) where: Base-Base interactions energy: -38.094 where: short stacking energy: -37.043 Base-Backbone interact. energy: -0.163 local terms energy: -53.329726 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -9.539 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -276.839665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.839665 (E_RNA) where: Base-Base interactions energy: -189.196 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.466 local terms energy: -87.177762 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -230.769278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.769278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.769278 (E_RNA) where: Base-Base interactions energy: -140.651 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.392 local terms energy: -89.726069 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -211.391814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.391814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.391814 (E_RNA) where: Base-Base interactions energy: -138.258 where: short stacking energy: -67.627 Base-Backbone interact. energy: -0.550 local terms energy: -72.583871 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -14.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -209.049014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.049014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.049014 (E_RNA) where: Base-Base interactions energy: -133.983 where: short stacking energy: -65.074 Base-Backbone interact. energy: 0.064 local terms energy: -75.130245 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -16.952 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: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -203.291744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.291744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.291744 (E_RNA) where: Base-Base interactions energy: -128.259 where: short stacking energy: -65.366 Base-Backbone interact. energy: -0.423 local terms energy: -74.610079 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -14.409 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: 177 Temperature: 1.150000 Total energy: -171.406013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.406013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.406013 (E_RNA) where: Base-Base interactions energy: -100.094 where: short stacking energy: -45.955 Base-Backbone interact. energy: 0.452 local terms energy: -71.763181 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -184.746079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.746079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.746079 (E_RNA) where: Base-Base interactions energy: -106.693 where: short stacking energy: -46.408 Base-Backbone interact. energy: -0.106 local terms energy: -77.947046 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -12.367 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -159.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.366437 (E_RNA) where: Base-Base interactions energy: -103.707 where: short stacking energy: -47.571 Base-Backbone interact. energy: -0.293 local terms energy: -55.367317 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -3.543 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -94.022379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.022379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.022379 (E_RNA) where: Base-Base interactions energy: -30.889 where: short stacking energy: -30.889 Base-Backbone interact. energy: 0.047 local terms energy: -63.180551 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -91.774653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.774653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.774653 (E_RNA) where: Base-Base interactions energy: -31.014 where: short stacking energy: -30.626 Base-Backbone interact. energy: -0.033 local terms energy: -60.727626 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -3.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -263.301183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.301183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.301183 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.456 local terms energy: -83.326050 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -17.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -216.104797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.104797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104797 (E_RNA) where: Base-Base interactions energy: -138.917 where: short stacking energy: -53.156 Base-Backbone interact. energy: -0.890 local terms energy: -76.298065 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -215.656274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.656274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.656274 (E_RNA) where: Base-Base interactions energy: -130.727 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.039 local terms energy: -84.890200 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -19.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -205.588365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.588365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.588365 (E_RNA) where: Base-Base interactions energy: -126.903 where: short stacking energy: -63.863 Base-Backbone interact. energy: -0.768 local terms energy: -77.917755 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -207.197017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.197017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.197017 (E_RNA) where: Base-Base interactions energy: -127.151 where: short stacking energy: -58.401 Base-Backbone interact. energy: -0.538 local terms energy: -79.507246 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -15.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -168.496352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.496352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.496352 (E_RNA) where: Base-Base interactions energy: -102.974 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.358 local terms energy: -65.164862 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -4.723 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -177.683720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.683720 (E_RNA) where: Base-Base interactions energy: -108.528 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.102 local terms energy: -69.053340 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -8.631 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: 178 Temperature: 1.250000 Total energy: -177.907429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.907429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.907429 (E_RNA) where: Base-Base interactions energy: -111.797 where: short stacking energy: -52.617 Base-Backbone interact. energy: -0.123 local terms energy: -65.987072 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -16.129 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -95.702850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.702850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.702850 (E_RNA) where: Base-Base interactions energy: -31.974 where: short stacking energy: -31.974 Base-Backbone interact. energy: -0.006 local terms energy: -63.722340 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -6.732 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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -84.307710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.307710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.307710 (E_RNA) where: Base-Base interactions energy: -22.157 where: short stacking energy: -22.157 Base-Backbone interact. energy: -0.224 local terms energy: -61.927101 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -8.851 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: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -267.742305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.742305 (E_RNA) where: Base-Base interactions energy: -188.076 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.482 local terms energy: -79.184386 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -16.715 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -228.373348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.373348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.373348 (E_RNA) where: Base-Base interactions energy: -136.417 where: short stacking energy: -76.752 Base-Backbone interact. energy: -0.195 local terms energy: -91.761439 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -213.556072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.556072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.556072 (E_RNA) where: Base-Base interactions energy: -132.999 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.050 local terms energy: -80.507026 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -19.396 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -211.031708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.031708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.031708 (E_RNA) where: Base-Base interactions energy: -134.072 where: short stacking energy: -64.058 Base-Backbone interact. energy: -0.762 local terms energy: -76.197535 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -12.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -210.855403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.855403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.855403 (E_RNA) where: Base-Base interactions energy: -138.048 where: short stacking energy: -65.280 Base-Backbone interact. energy: -0.032 local terms energy: -72.774905 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -6.602 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -192.081761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.081761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.081761 (E_RNA) where: Base-Base interactions energy: -111.671 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.105 local terms energy: -80.306064 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -170.592144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.592144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.592144 (E_RNA) where: Base-Base interactions energy: -114.515 where: short stacking energy: -55.393 Base-Backbone interact. energy: -0.504 local terms energy: -55.573306 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: 2.522 tors. eta vs tors. theta energy: -11.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -180.289181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.289181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.289181 (E_RNA) where: Base-Base interactions energy: -104.136 where: short stacking energy: -48.445 Base-Backbone interact. energy: -0.140 local terms energy: -76.013360 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -91.620006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.620006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.620006 (E_RNA) where: Base-Base interactions energy: -39.550 where: short stacking energy: -18.440 Base-Backbone interact. energy: -0.497 local terms energy: -51.573120 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -12.278 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -77.606241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.606241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.606241 (E_RNA) where: Base-Base interactions energy: -34.589 where: short stacking energy: -22.050 Base-Backbone interact. energy: -0.436 local terms energy: -42.581320 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: 0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -271.237313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.237313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.237313 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -72.404 Base-Backbone interact. energy: -0.544 local terms energy: -87.830810 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -217.438238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.438238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.438238 (E_RNA) where: Base-Base interactions energy: -134.355 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.001 local terms energy: -83.082388 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -21.386 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -203.291092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.291092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.291092 (E_RNA) where: Base-Base interactions energy: -129.448 where: short stacking energy: -59.378 Base-Backbone interact. energy: -0.090 local terms energy: -73.752699 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -13.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -202.750820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.750820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.750820 (E_RNA) where: Base-Base interactions energy: -121.319 where: short stacking energy: -58.129 Base-Backbone interact. energy: -0.110 local terms energy: -81.322341 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -15.016 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -208.322588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.322588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.322588 (E_RNA) where: Base-Base interactions energy: -122.745 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.174 local terms energy: -85.404189 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -188.698693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.698693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.698693 (E_RNA) where: Base-Base interactions energy: -116.351 where: short stacking energy: -60.347 Base-Backbone interact. energy: -0.271 local terms energy: -72.077553 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -181.608042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.608042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.608042 (E_RNA) where: Base-Base interactions energy: -117.052 where: short stacking energy: -49.922 Base-Backbone interact. energy: -0.175 local terms energy: -64.380952 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -169.330315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.330315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.330315 (E_RNA) where: Base-Base interactions energy: -101.718 where: short stacking energy: -51.209 Base-Backbone interact. energy: -0.021 local terms energy: -67.591511 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -12.143 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -87.972934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.972934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.972934 (E_RNA) where: Base-Base interactions energy: -30.022 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.163 local terms energy: -57.787932 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -9.781 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -2.993 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -104.259574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.259574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.259574 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -42.541 Base-Backbone interact. energy: -0.620 local terms energy: -59.499963 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -276.310773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.310773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.310773 (E_RNA) where: Base-Base interactions energy: -196.455 where: short stacking energy: -69.914 Base-Backbone interact. energy: 0.063 local terms energy: -79.918653 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -223.935784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.935784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.935784 (E_RNA) where: Base-Base interactions energy: -138.946 where: short stacking energy: -67.535 Base-Backbone interact. energy: -0.341 local terms energy: -84.649389 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -219.761030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.761030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.761030 (E_RNA) where: Base-Base interactions energy: -140.634 where: short stacking energy: -69.406 Base-Backbone interact. energy: 0.109 local terms energy: -79.236090 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -217.218812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.218812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.218812 (E_RNA) where: Base-Base interactions energy: -138.573 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.170 local terms energy: -78.476546 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -18.174 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -202.116583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.116583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.116583 (E_RNA) where: Base-Base interactions energy: -124.898 where: short stacking energy: -56.217 Base-Backbone interact. energy: -0.528 local terms energy: -76.690022 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -12.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -199.334958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.334958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.334958 (E_RNA) where: Base-Base interactions energy: -120.065 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.004 local terms energy: -79.265617 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -173.197744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.197744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.197744 (E_RNA) where: Base-Base interactions energy: -105.320 where: short stacking energy: -47.173 Base-Backbone interact. energy: 0.041 local terms energy: -67.918514 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -167.942878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.942878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.942878 (E_RNA) where: Base-Base interactions energy: -101.034 where: short stacking energy: -44.389 Base-Backbone interact. energy: 1.798 local terms energy: -68.706954 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -94.435320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.435320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.435320 (E_RNA) where: Base-Base interactions energy: -36.374 where: short stacking energy: -32.884 Base-Backbone interact. energy: -0.139 local terms energy: -57.922513 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -89.773846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.773846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.773846 (E_RNA) where: Base-Base interactions energy: -39.886 where: short stacking energy: -25.221 Base-Backbone interact. energy: -0.937 local terms energy: -48.951261 where: bonds (distance) C4'-P energy: -12.847 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -11.209 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -267.373244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.373244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.373244 (E_RNA) where: Base-Base interactions energy: -184.779 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.443 local terms energy: -82.151413 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -20.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -232.028134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.028134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.028134 (E_RNA) where: Base-Base interactions energy: -143.002 where: short stacking energy: -82.197 Base-Backbone interact. energy: -0.001 local terms energy: -89.025208 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -23.408 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: 182 Temperature: 1.000000 Total energy: -228.700491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.700491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.700491 (E_RNA) where: Base-Base interactions energy: -154.436 where: short stacking energy: -68.553 Base-Backbone interact. energy: -0.182 local terms energy: -74.082837 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -199.232509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.232509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.232509 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -49.927 Base-Backbone interact. energy: -1.114 local terms energy: -74.166901 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -9.525 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: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -193.090223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.090223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.090223 (E_RNA) where: Base-Base interactions energy: -118.667 where: short stacking energy: -61.529 Base-Backbone interact. energy: 0.141 local terms energy: -74.563758 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -13.736 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: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -188.919572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.919572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.919572 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -56.860 Base-Backbone interact. energy: -0.014 local terms energy: -75.950576 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -182.506015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.506015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.506015 (E_RNA) where: Base-Base interactions energy: -106.115 where: short stacking energy: -63.222 Base-Backbone interact. energy: -0.006 local terms energy: -76.384775 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -17.718 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: 182 Temperature: 1.250000 Total energy: -179.138901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.138901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.138901 (E_RNA) where: Base-Base interactions energy: -112.621 where: short stacking energy: -52.210 Base-Backbone interact. energy: -1.700 local terms energy: -64.818079 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -83.476147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.476147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.476147 (E_RNA) where: Base-Base interactions energy: -38.363 where: short stacking energy: -12.155 Base-Backbone interact. energy: -0.766 local terms energy: -44.347438 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: 4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -97.413737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.413737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.413737 (E_RNA) where: Base-Base interactions energy: -34.142 where: short stacking energy: -34.142 Base-Backbone interact. energy: -0.179 local terms energy: -63.092959 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -267.857852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.857852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.857852 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -73.996 Base-Backbone interact. energy: -0.766 local terms energy: -87.698378 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -23.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -229.676719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.676719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.676719 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -69.215 Base-Backbone interact. energy: -0.524 local terms energy: -84.704081 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -17.424 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: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -227.562814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.562814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.562814 (E_RNA) where: Base-Base interactions energy: -142.066 where: short stacking energy: -75.541 Base-Backbone interact. energy: 0.455 local terms energy: -85.951572 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -207.781267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.781267 (E_RNA) where: Base-Base interactions energy: -124.839 where: short stacking energy: -65.411 Base-Backbone interact. energy: -0.006 local terms energy: -82.936524 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -20.394 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -187.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.145116 (E_RNA) where: Base-Base interactions energy: -119.619 where: short stacking energy: -52.901 Base-Backbone interact. energy: -0.011 local terms energy: -67.514788 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -13.295 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -171.034750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.034750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.034750 (E_RNA) where: Base-Base interactions energy: -99.406 where: short stacking energy: -60.167 Base-Backbone interact. energy: -0.319 local terms energy: -71.309619 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -12.402 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -16.321 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -182.254765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.254765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.254765 (E_RNA) where: Base-Base interactions energy: -112.856 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.095 local terms energy: -69.303779 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -3.361 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -181.923522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.923522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.923522 (E_RNA) where: Base-Base interactions energy: -108.795 where: short stacking energy: -56.007 Base-Backbone interact. energy: -0.141 local terms energy: -72.987369 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -13.501 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -93.159083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.159083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.159083 (E_RNA) where: Base-Base interactions energy: -27.677 where: short stacking energy: -27.677 Base-Backbone interact. energy: -0.184 local terms energy: -65.298442 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -84.674079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.674079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.674079 (E_RNA) where: Base-Base interactions energy: -31.110 where: short stacking energy: -27.136 Base-Backbone interact. energy: -0.055 local terms energy: -53.508935 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -1.949 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -269.783036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.783036 (E_RNA) where: Base-Base interactions energy: -185.247 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.437 local terms energy: -84.099264 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -22.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -226.503952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.503952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.503952 (E_RNA) where: Base-Base interactions energy: -140.002 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.700 local terms energy: -85.801734 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -20.964 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: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -221.851375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.851375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.851375 (E_RNA) where: Base-Base interactions energy: -142.408 where: short stacking energy: -74.374 Base-Backbone interact. energy: 0.471 local terms energy: -79.914711 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -199.644439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.644439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.644439 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -61.587 Base-Backbone interact. energy: -0.530 local terms energy: -79.013951 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -12.190 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: 184 Temperature: 1.100000 Total energy: -171.469236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.469236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.469236 (E_RNA) where: Base-Base interactions energy: -103.006 where: short stacking energy: -45.780 Base-Backbone interact. energy: -1.047 local terms energy: -67.416742 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -13.071 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -185.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286705 (E_RNA) where: Base-Base interactions energy: -117.704 where: short stacking energy: -58.149 Base-Backbone interact. energy: -0.009 local terms energy: -67.573737 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -188.928453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.928453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.928453 (E_RNA) where: Base-Base interactions energy: -124.285 where: short stacking energy: -60.306 Base-Backbone interact. energy: -1.298 local terms energy: -63.346088 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -15.282 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: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -184.753409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.753409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.753409 (E_RNA) where: Base-Base interactions energy: -112.506 where: short stacking energy: -56.506 Base-Backbone interact. energy: -0.119 local terms energy: -72.128597 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -15.681 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: 184 Temperature: 1.300000 Total energy: -89.043952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.043952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.043952 (E_RNA) where: Base-Base interactions energy: -32.263 where: short stacking energy: -31.352 Base-Backbone interact. energy: -0.092 local terms energy: -56.688826 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: 3.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -92.306768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.306768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.306768 (E_RNA) where: Base-Base interactions energy: -30.162 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.359 local terms energy: -61.786312 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -266.109163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.109163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.109163 (E_RNA) where: Base-Base interactions energy: -173.818 where: short stacking energy: -74.762 Base-Backbone interact. energy: 0.606 local terms energy: -92.896944 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -228.668258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.668258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.668258 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -73.807 Base-Backbone interact. energy: -0.055 local terms energy: -86.751558 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -227.428500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.428500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.428500 (E_RNA) where: Base-Base interactions energy: -149.405 where: short stacking energy: -74.950 Base-Backbone interact. energy: -0.649 local terms energy: -77.374817 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -194.456138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.456138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.456138 (E_RNA) where: Base-Base interactions energy: -120.115 where: short stacking energy: -53.784 Base-Backbone interact. energy: -0.098 local terms energy: -74.243475 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -210.638938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.638938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.638938 (E_RNA) where: Base-Base interactions energy: -134.741 where: short stacking energy: -68.494 Base-Backbone interact. energy: -0.585 local terms energy: -75.313048 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -15.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -203.277340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.277340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.277340 (E_RNA) where: Base-Base interactions energy: -129.451 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.196 local terms energy: -73.630354 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -12.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -183.973301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.973301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.973301 (E_RNA) where: Base-Base interactions energy: -118.971 where: short stacking energy: -49.202 Base-Backbone interact. energy: -0.007 local terms energy: -64.995291 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -9.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -176.962009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.962009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.962009 (E_RNA) where: Base-Base interactions energy: -110.529 where: short stacking energy: -53.586 Base-Backbone interact. energy: -0.126 local terms energy: -66.306452 where: bonds (distance) C4'-P energy: -15.720 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -94.535788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.535788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.535788 (E_RNA) where: Base-Base interactions energy: -30.468 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.304 local terms energy: -63.764418 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -91.272249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.272249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.272249 (E_RNA) where: Base-Base interactions energy: -26.187 where: short stacking energy: -22.874 Base-Backbone interact. energy: -0.885 local terms energy: -64.200255 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -12.290 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -224.221443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.221443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.221443 (E_RNA) where: Base-Base interactions energy: -140.706 where: short stacking energy: -59.448 Base-Backbone interact. energy: -0.007 local terms energy: -83.508862 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -272.841254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.841254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.841254 (E_RNA) where: Base-Base interactions energy: -186.530 where: short stacking energy: -78.930 Base-Backbone interact. energy: 0.589 local terms energy: -86.900071 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -21.375 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: 186 Temperature: 1.000000 Total energy: -225.529632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.529632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.529632 (E_RNA) where: Base-Base interactions energy: -144.696 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.002 local terms energy: -80.831911 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -18.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -218.508012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.508012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.508012 (E_RNA) where: Base-Base interactions energy: -134.321 where: short stacking energy: -63.335 Base-Backbone interact. energy: -1.312 local terms energy: -82.875279 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -215.154670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.154670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.154670 (E_RNA) where: Base-Base interactions energy: -126.623 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.054 local terms energy: -88.477168 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -16.741 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -22.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -199.158345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.158345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.158345 (E_RNA) where: Base-Base interactions energy: -128.802 where: short stacking energy: -54.773 Base-Backbone interact. energy: -1.015 local terms energy: -69.341325 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -176.193401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.193401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.193401 (E_RNA) where: Base-Base interactions energy: -113.791 where: short stacking energy: -53.131 Base-Backbone interact. energy: -0.522 local terms energy: -61.880263 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -12.023 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -188.274706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.274706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.274706 (E_RNA) where: Base-Base interactions energy: -118.092 where: short stacking energy: -60.680 Base-Backbone interact. energy: 0.137 local terms energy: -70.319187 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -84.527763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.527763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.527763 (E_RNA) where: Base-Base interactions energy: -26.042 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.247 local terms energy: -58.238425 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -81.795204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.795204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.795204 (E_RNA) where: Base-Base interactions energy: -27.836 where: short stacking energy: -23.999 Base-Backbone interact. energy: -0.497 local terms energy: -53.462363 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -10.847 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: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -222.208614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.208614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.208614 (E_RNA) where: Base-Base interactions energy: -133.682 where: short stacking energy: -65.057 Base-Backbone interact. energy: -0.010 local terms energy: -88.517357 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -270.212749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.212749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.212749 (E_RNA) where: Base-Base interactions energy: -173.536 where: short stacking energy: -70.527 Base-Backbone interact. energy: -0.840 local terms energy: -95.836785 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -219.631972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.631972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.631972 (E_RNA) where: Base-Base interactions energy: -144.028 where: short stacking energy: -69.871 Base-Backbone interact. energy: -0.641 local terms energy: -74.962950 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -19.431 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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -224.453863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.453863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.453863 (E_RNA) where: Base-Base interactions energy: -140.393 where: short stacking energy: -80.664 Base-Backbone interact. energy: 0.170 local terms energy: -84.231291 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -192.369981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.369981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.369981 (E_RNA) where: Base-Base interactions energy: -124.541 where: short stacking energy: -53.389 Base-Backbone interact. energy: -1.089 local terms energy: -66.740265 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -8.943 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: 187 Temperature: 1.150000 Total energy: -193.908519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.908519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.908519 (E_RNA) where: Base-Base interactions energy: -118.946 where: short stacking energy: -52.910 Base-Backbone interact. energy: -0.407 local terms energy: -74.556058 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -14.047 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: 187 Temperature: 1.200000 Total energy: -189.582982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.582982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.582982 (E_RNA) where: Base-Base interactions energy: -125.842 where: short stacking energy: -48.215 Base-Backbone interact. energy: -0.200 local terms energy: -63.540858 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -185.904097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.904097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.904097 (E_RNA) where: Base-Base interactions energy: -114.560 where: short stacking energy: -57.132 Base-Backbone interact. energy: -0.185 local terms energy: -71.158732 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -11.110 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -85.464079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.464079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.464079 (E_RNA) where: Base-Base interactions energy: -28.115 where: short stacking energy: -21.795 Base-Backbone interact. energy: 1.438 local terms energy: -58.786534 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -101.231470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.231470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.231470 (E_RNA) where: Base-Base interactions energy: -47.858 where: short stacking energy: -38.450 Base-Backbone interact. energy: 0.377 local terms energy: -53.750340 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -12.807 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -281.355001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.355001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.355001 (E_RNA) where: Base-Base interactions energy: -188.083 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.704 local terms energy: -92.568395 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -24.856 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -234.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.066665 (E_RNA) where: Base-Base interactions energy: -140.982 where: short stacking energy: -75.619 Base-Backbone interact. energy: -0.649 local terms energy: -92.436240 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -23.502 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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -216.005837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.005837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.005837 (E_RNA) where: Base-Base interactions energy: -135.479 where: short stacking energy: -72.373 Base-Backbone interact. energy: -0.028 local terms energy: -80.498464 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -208.152972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.152972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.152972 (E_RNA) where: Base-Base interactions energy: -133.032 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.019 local terms energy: -75.101974 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -203.566702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.566702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.566702 (E_RNA) where: Base-Base interactions energy: -128.161 where: short stacking energy: -65.852 Base-Backbone interact. energy: -0.719 local terms energy: -74.686207 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -19.262 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: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -178.099388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.099388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.099388 (E_RNA) where: Base-Base interactions energy: -109.268 where: short stacking energy: -50.673 Base-Backbone interact. energy: -0.177 local terms energy: -68.654162 where: bonds (distance) C4'-P energy: -8.678 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -208.078364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.078364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.078364 (E_RNA) where: Base-Base interactions energy: -128.630 where: short stacking energy: -58.673 Base-Backbone interact. energy: -0.235 local terms energy: -79.213903 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -190.325823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.325823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.325823 (E_RNA) where: Base-Base interactions energy: -126.779 where: short stacking energy: -60.550 Base-Backbone interact. energy: -0.201 local terms energy: -63.345155 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -85.167922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.167922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.167922 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.554 local terms energy: -47.832042 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -8.457 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -9.946 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -86.923924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.923924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.923924 (E_RNA) where: Base-Base interactions energy: -32.197 where: short stacking energy: -26.145 Base-Backbone interact. energy: -0.912 local terms energy: -53.814866 where: bonds (distance) C4'-P energy: -10.442 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -271.740887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.740887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.740887 (E_RNA) where: Base-Base interactions energy: -187.846 where: short stacking energy: -77.550 Base-Backbone interact. energy: -0.342 local terms energy: -83.552486 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -20.942 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: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -223.468502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.468502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.468502 (E_RNA) where: Base-Base interactions energy: -136.689 where: short stacking energy: -71.641 Base-Backbone interact. energy: 0.222 local terms energy: -87.001918 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -18.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -205.357030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.357030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.357030 (E_RNA) where: Base-Base interactions energy: -127.520 where: short stacking energy: -62.583 Base-Backbone interact. energy: 1.337 local terms energy: -79.173250 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -200.839994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.839994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.839994 (E_RNA) where: Base-Base interactions energy: -128.233 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.085 local terms energy: -72.521338 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -13.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -201.622801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.622801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.622801 (E_RNA) where: Base-Base interactions energy: -128.835 where: short stacking energy: -60.836 Base-Backbone interact. energy: -0.024 local terms energy: -72.763434 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -17.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -201.343651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.343651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.343651 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -64.772 Base-Backbone interact. energy: -0.501 local terms energy: -70.176526 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -194.373631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.373631 (E_RNA) where: Base-Base interactions energy: -123.776 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.131 local terms energy: -70.466233 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -170.669147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.669147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.669147 (E_RNA) where: Base-Base interactions energy: -102.763 where: short stacking energy: -47.194 Base-Backbone interact. energy: -0.235 local terms energy: -67.671278 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -10.476 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -91.499255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.499255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.499255 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -30.483 Base-Backbone interact. energy: -0.425 local terms energy: -60.591497 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -5.733 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -80.480985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.480985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.480985 (E_RNA) where: Base-Base interactions energy: -24.687 where: short stacking energy: -24.687 Base-Backbone interact. energy: 1.846 local terms energy: -57.639812 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -261.225215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.225215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.225215 (E_RNA) where: Base-Base interactions energy: -179.657 where: short stacking energy: -69.452 Base-Backbone interact. energy: -0.885 local terms energy: -80.682789 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -216.382745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.382745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.382745 (E_RNA) where: Base-Base interactions energy: -133.312 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.677 local terms energy: -82.393087 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -20.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -216.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.419196 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -66.579 Base-Backbone interact. energy: -0.008 local terms energy: -82.979605 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -17.633 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: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -206.659095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.659095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.659095 (E_RNA) where: Base-Base interactions energy: -126.867 where: short stacking energy: -65.819 Base-Backbone interact. energy: -1.338 local terms energy: -78.454143 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -197.209542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.209542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.209542 (E_RNA) where: Base-Base interactions energy: -121.599 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.138 local terms energy: -75.472916 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -9.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -194.647566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647566 (E_RNA) where: Base-Base interactions energy: -120.281 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.236 local terms energy: -74.130733 where: bonds (distance) C4'-P energy: -8.972 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -19.623 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: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -189.359434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.359434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.359434 (E_RNA) where: Base-Base interactions energy: -118.840 where: short stacking energy: -57.959 Base-Backbone interact. energy: -0.295 local terms energy: -70.223652 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -180.539228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.539228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.539228 (E_RNA) where: Base-Base interactions energy: -109.922 where: short stacking energy: -47.611 Base-Backbone interact. energy: -0.197 local terms energy: -70.419649 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -86.654308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.654308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.654308 (E_RNA) where: Base-Base interactions energy: -33.975 where: short stacking energy: -29.475 Base-Backbone interact. energy: -0.128 local terms energy: -52.551821 where: bonds (distance) C4'-P energy: -8.408 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: 2.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -89.994407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.994407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.994407 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -28.316 Base-Backbone interact. energy: -0.739 local terms energy: -45.562969 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -10.152 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: 1.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -269.049901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.049901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.049901 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -78.658 Base-Backbone interact. energy: -0.462 local terms energy: -84.229382 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -222.654737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.654737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.654737 (E_RNA) where: Base-Base interactions energy: -136.288 where: short stacking energy: -73.274 Base-Backbone interact. energy: -0.871 local terms energy: -85.495514 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -227.266856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.266856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.266856 (E_RNA) where: Base-Base interactions energy: -150.795 where: short stacking energy: -58.732 Base-Backbone interact. energy: -0.075 local terms energy: -76.396543 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -17.805 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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -213.119230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.119230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.119230 (E_RNA) where: Base-Base interactions energy: -122.135 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.012 local terms energy: -90.972299 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -22.776 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -201.037168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.037168 (E_RNA) where: Base-Base interactions energy: -125.746 where: short stacking energy: -48.445 Base-Backbone interact. energy: -0.011 local terms energy: -75.280865 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -189.957438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.957438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.957438 (E_RNA) where: Base-Base interactions energy: -115.126 where: short stacking energy: -61.579 Base-Backbone interact. energy: -0.003 local terms energy: -74.828394 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -13.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -189.487679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.487679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.487679 (E_RNA) where: Base-Base interactions energy: -107.542 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.405 local terms energy: -81.540289 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -15.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -162.465922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.465922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.465922 (E_RNA) where: Base-Base interactions energy: -93.772 where: short stacking energy: -38.665 Base-Backbone interact. energy: 0.140 local terms energy: -68.834225 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -8.268 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: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -91.214793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.214793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.214793 (E_RNA) where: Base-Base interactions energy: -33.587 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.108 local terms energy: -57.519115 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -12.237 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -97.034022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.034022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.034022 (E_RNA) where: Base-Base interactions energy: -39.660 where: short stacking energy: -19.503 Base-Backbone interact. energy: -0.268 local terms energy: -57.106234 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -237.470677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.470677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.470677 (E_RNA) where: Base-Base interactions energy: -144.151 where: short stacking energy: -83.440 Base-Backbone interact. energy: -1.185 local terms energy: -92.134130 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -22.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -259.040984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.040984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.040984 (E_RNA) where: Base-Base interactions energy: -182.552 where: short stacking energy: -74.579 Base-Backbone interact. energy: 0.915 local terms energy: -77.404131 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -222.015161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.015161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.015161 (E_RNA) where: Base-Base interactions energy: -138.404 where: short stacking energy: -59.584 Base-Backbone interact. energy: -0.642 local terms energy: -82.968445 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -14.561 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: 4, replica: 6 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -205.358232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.358232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.358232 (E_RNA) where: Base-Base interactions energy: -130.861 where: short stacking energy: -65.500 Base-Backbone interact. energy: -0.084 local terms energy: -74.413901 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -16.719 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: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -192.305646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.305646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.305646 (E_RNA) where: Base-Base interactions energy: -119.954 where: short stacking energy: -57.439 Base-Backbone interact. energy: -0.691 local terms energy: -71.660757 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -190.068077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.068077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.068077 (E_RNA) where: Base-Base interactions energy: -121.135 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.803 local terms energy: -68.129851 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -10.480 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -176.870558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.870558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.870558 (E_RNA) where: Base-Base interactions energy: -108.892 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.415 local terms energy: -67.564376 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -159.838818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.838818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.838818 (E_RNA) where: Base-Base interactions energy: -90.977 where: short stacking energy: -48.152 Base-Backbone interact. energy: -0.010 local terms energy: -68.851793 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -100.011651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.011651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.011651 (E_RNA) where: Base-Base interactions energy: -40.521 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.166 local terms energy: -59.324421 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -88.071719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.071719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.071719 (E_RNA) where: Base-Base interactions energy: -28.992 where: short stacking energy: -25.465 Base-Backbone interact. energy: -0.141 local terms energy: -58.938952 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -233.496199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.496199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.496199 (E_RNA) where: Base-Base interactions energy: -150.299 where: short stacking energy: -79.256 Base-Backbone interact. energy: 1.003 local terms energy: -84.200625 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -255.337618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.337618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.337618 (E_RNA) where: Base-Base interactions energy: -185.540 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.837 local terms energy: -68.960972 where: bonds (distance) C4'-P energy: -6.356 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -17.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -220.975681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.975681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.975681 (E_RNA) where: Base-Base interactions energy: -141.043 where: short stacking energy: -60.806 Base-Backbone interact. energy: -0.393 local terms energy: -79.540064 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -199.372402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.372402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.372402 (E_RNA) where: Base-Base interactions energy: -125.397 where: short stacking energy: -66.124 Base-Backbone interact. energy: 1.287 local terms energy: -75.262340 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -15.042 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: 5, replica: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -211.075791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.075791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.075791 (E_RNA) where: Base-Base interactions energy: -134.547 where: short stacking energy: -72.287 Base-Backbone interact. energy: -0.225 local terms energy: -76.303173 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -193.006166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.006166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.006166 (E_RNA) where: Base-Base interactions energy: -116.560 where: short stacking energy: -54.153 Base-Backbone interact. energy: -0.513 local terms energy: -75.932977 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -16.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -183.060790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.060790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.060790 (E_RNA) where: Base-Base interactions energy: -107.060 where: short stacking energy: -55.845 Base-Backbone interact. energy: -0.122 local terms energy: -75.878765 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -183.767682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.767682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.767682 (E_RNA) where: Base-Base interactions energy: -116.625 where: short stacking energy: -55.961 Base-Backbone interact. energy: -0.254 local terms energy: -66.889013 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -12.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -86.726339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.726339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.726339 (E_RNA) where: Base-Base interactions energy: -26.425 where: short stacking energy: -22.817 Base-Backbone interact. energy: -0.028 local terms energy: -60.273362 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -12.271 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: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -81.356362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.356362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.356362 (E_RNA) where: Base-Base interactions energy: -27.050 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.186 local terms energy: -54.120992 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -5.296 tors. eta vs tors. theta energy: 0.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -272.354624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.354624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.354624 (E_RNA) where: Base-Base interactions energy: -184.453 where: short stacking energy: -71.598 Base-Backbone interact. energy: -0.763 local terms energy: -87.139392 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -227.951492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.951492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.951492 (E_RNA) where: Base-Base interactions energy: -140.492 where: short stacking energy: -69.832 Base-Backbone interact. energy: -0.018 local terms energy: -87.441344 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -20.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -222.231795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.231795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.231795 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -74.698 Base-Backbone interact. energy: -0.061 local terms energy: -81.433257 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -17.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -212.421843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.421843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.421843 (E_RNA) where: Base-Base interactions energy: -130.806 where: short stacking energy: -59.220 Base-Backbone interact. energy: -0.149 local terms energy: -81.466811 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -203.289991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.289991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.289991 (E_RNA) where: Base-Base interactions energy: -139.460 where: short stacking energy: -65.359 Base-Backbone interact. energy: -0.804 local terms energy: -63.026311 where: bonds (distance) C4'-P energy: -8.928 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -203.994956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.994956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.994956 (E_RNA) where: Base-Base interactions energy: -119.905 where: short stacking energy: -57.264 Base-Backbone interact. energy: -0.015 local terms energy: -84.075268 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -180.678896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.678896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.678896 (E_RNA) where: Base-Base interactions energy: -102.565 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.004 local terms energy: -78.109906 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -13.403 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: 194 Temperature: 1.250000 Total energy: -167.006939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.006939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.006939 (E_RNA) where: Base-Base interactions energy: -103.218 where: short stacking energy: -45.948 Base-Backbone interact. energy: -0.456 local terms energy: -63.333223 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -5.947 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -101.016094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.016094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.016094 (E_RNA) where: Base-Base interactions energy: -33.395 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.285 local terms energy: -67.336504 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -77.999578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.999578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.999578 (E_RNA) where: Base-Base interactions energy: -27.398 where: short stacking energy: -27.398 Base-Backbone interact. energy: 0.225 local terms energy: -50.826001 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -266.007070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.007070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.007070 (E_RNA) where: Base-Base interactions energy: -177.966 where: short stacking energy: -69.905 Base-Backbone interact. energy: -0.541 local terms energy: -87.499424 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -18.104 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -226.878385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.878385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.878385 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.232 local terms energy: -82.960023 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -18.999 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -212.512790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.512790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.512790 (E_RNA) where: Base-Base interactions energy: -141.042 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.053 local terms energy: -71.418031 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -210.629340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.629340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629340 (E_RNA) where: Base-Base interactions energy: -126.729 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.757 local terms energy: -83.143822 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -194.600315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.600315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.600315 (E_RNA) where: Base-Base interactions energy: -133.461 where: short stacking energy: -52.343 Base-Backbone interact. energy: -1.044 local terms energy: -60.094957 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -193.889657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.889657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.889657 (E_RNA) where: Base-Base interactions energy: -122.721 where: short stacking energy: -57.844 Base-Backbone interact. energy: -0.002 local terms energy: -71.167010 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -16.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -180.638516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.638516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.638516 (E_RNA) where: Base-Base interactions energy: -109.342 where: short stacking energy: -56.689 Base-Backbone interact. energy: 1.035 local terms energy: -72.331633 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -174.110188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.110188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.110188 (E_RNA) where: Base-Base interactions energy: -116.302 where: short stacking energy: -51.474 Base-Backbone interact. energy: -0.553 local terms energy: -57.255145 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -11.395 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -9.761 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: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -84.616079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.616079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.616079 (E_RNA) where: Base-Base interactions energy: -28.285 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.214 local terms energy: -56.117241 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -91.582015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.582015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.582015 (E_RNA) where: Base-Base interactions energy: -36.129 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.630 local terms energy: -54.823291 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -9.909 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -251.502848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.502848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.502848 (E_RNA) where: Base-Base interactions energy: -176.513 where: short stacking energy: -67.459 Base-Backbone interact. energy: -0.630 local terms energy: -74.359913 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -16.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -234.412884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.412884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.412884 (E_RNA) where: Base-Base interactions energy: -144.195 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.137 local terms energy: -90.081431 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -219.451681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.451681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.451681 (E_RNA) where: Base-Base interactions energy: -141.344 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.141 local terms energy: -77.967113 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -11.394 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -15.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -212.307132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.307132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.307132 (E_RNA) where: Base-Base interactions energy: -138.690 where: short stacking energy: -60.350 Base-Backbone interact. energy: -0.180 local terms energy: -73.437281 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -207.492313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.492313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.492313 (E_RNA) where: Base-Base interactions energy: -127.140 where: short stacking energy: -68.360 Base-Backbone interact. energy: -0.187 local terms energy: -80.164698 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -172.500307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.500307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.500307 (E_RNA) where: Base-Base interactions energy: -120.482 where: short stacking energy: -51.464 Base-Backbone interact. energy: 0.153 local terms energy: -52.171559 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -6.469 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -185.573025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.573025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.573025 (E_RNA) where: Base-Base interactions energy: -120.060 where: short stacking energy: -51.952 Base-Backbone interact. energy: -0.448 local terms energy: -65.064501 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -10.130 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -197.934834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.934834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.934834 (E_RNA) where: Base-Base interactions energy: -136.372 where: short stacking energy: -54.350 Base-Backbone interact. energy: 0.403 local terms energy: -61.966229 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -15.022 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: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -92.849367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.849367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.849367 (E_RNA) where: Base-Base interactions energy: -32.580 where: short stacking energy: -26.051 Base-Backbone interact. energy: -0.382 local terms energy: -59.888275 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -11.135 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -3.304 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -90.581806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.581806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.581806 (E_RNA) where: Base-Base interactions energy: -29.194 where: short stacking energy: -27.406 Base-Backbone interact. energy: -0.060 local terms energy: -61.328101 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -6.350 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -266.341005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.341005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.341005 (E_RNA) where: Base-Base interactions energy: -176.698 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.482 local terms energy: -89.161009 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -19.792 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -225.970346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.970346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.970346 (E_RNA) where: Base-Base interactions energy: -135.785 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.035 local terms energy: -90.149836 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -216.372796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.372796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.372796 (E_RNA) where: Base-Base interactions energy: -139.075 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.119 local terms energy: -77.179666 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -12.522 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -210.133994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.133994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.133994 (E_RNA) where: Base-Base interactions energy: -128.255 where: short stacking energy: -55.831 Base-Backbone interact. energy: -0.354 local terms energy: -81.524795 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -198.075902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.075902 (E_RNA) where: Base-Base interactions energy: -118.332 where: short stacking energy: -55.598 Base-Backbone interact. energy: -0.259 local terms energy: -79.484556 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -190.664781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.664781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.664781 (E_RNA) where: Base-Base interactions energy: -127.116 where: short stacking energy: -57.199 Base-Backbone interact. energy: -0.051 local terms energy: -63.497979 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -9.183 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: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -189.986519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.986519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.986519 (E_RNA) where: Base-Base interactions energy: -119.854 where: short stacking energy: -51.030 Base-Backbone interact. energy: -0.142 local terms energy: -69.990951 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -175.745670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.745670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.745670 (E_RNA) where: Base-Base interactions energy: -109.650 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.358 local terms energy: -65.737806 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -12.297 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -90.034298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.034298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.034298 (E_RNA) where: Base-Base interactions energy: -32.317 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.066 local terms energy: -57.652129 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -8.156 tors. eta vs tors. theta energy: -5.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -86.780685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.780685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.780685 (E_RNA) where: Base-Base interactions energy: -34.778 where: short stacking energy: -34.503 Base-Backbone interact. energy: 0.963 local terms energy: -52.966393 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: 0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -258.611740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.611740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.611740 (E_RNA) where: Base-Base interactions energy: -172.528 where: short stacking energy: -73.437 Base-Backbone interact. energy: -0.795 local terms energy: -85.288989 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -20.052 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -221.525909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.525909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.525909 (E_RNA) where: Base-Base interactions energy: -138.032 where: short stacking energy: -67.684 Base-Backbone interact. energy: -0.056 local terms energy: -83.437279 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -19.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -220.623642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.623642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.623642 (E_RNA) where: Base-Base interactions energy: -143.272 where: short stacking energy: -54.910 Base-Backbone interact. energy: -0.285 local terms energy: -77.066512 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -12.551 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: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -211.739250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.739250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.739250 (E_RNA) where: Base-Base interactions energy: -125.924 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.210 local terms energy: -85.605417 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -204.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.172078 (E_RNA) where: Base-Base interactions energy: -124.991 where: short stacking energy: -63.151 Base-Backbone interact. energy: -0.808 local terms energy: -78.372377 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -16.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -200.247954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.247954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.247954 (E_RNA) where: Base-Base interactions energy: -116.173 where: short stacking energy: -58.630 Base-Backbone interact. energy: 1.771 local terms energy: -85.845254 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -15.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -194.853517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.853517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.853517 (E_RNA) where: Base-Base interactions energy: -120.145 where: short stacking energy: -60.569 Base-Backbone interact. energy: -0.004 local terms energy: -74.704496 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -188.745577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.745577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.745577 (E_RNA) where: Base-Base interactions energy: -119.013 where: short stacking energy: -58.590 Base-Backbone interact. energy: -0.104 local terms energy: -69.629475 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -13.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -95.686338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.686338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.686338 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -25.571 Base-Backbone interact. energy: 1.236 local terms energy: -58.823824 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -93.615120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.615120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.615120 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -23.796 Base-Backbone interact. energy: -0.278 local terms energy: -49.669316 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: 1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -263.852119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.852119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.852119 (E_RNA) where: Base-Base interactions energy: -188.698 where: short stacking energy: -76.001 Base-Backbone interact. energy: -0.813 local terms energy: -74.340825 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -19.095 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -213.821305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.821305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.821305 (E_RNA) where: Base-Base interactions energy: -139.077 where: short stacking energy: -65.021 Base-Backbone interact. energy: -0.547 local terms energy: -74.197170 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -13.092 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: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -215.209720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.209720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.209720 (E_RNA) where: Base-Base interactions energy: -135.725 where: short stacking energy: -66.040 Base-Backbone interact. energy: -0.437 local terms energy: -79.048640 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -20.662 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: 199 Temperature: 1.050000 Total energy: -199.042390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.042390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.042390 (E_RNA) where: Base-Base interactions energy: -122.812 where: short stacking energy: -52.418 Base-Backbone interact. energy: -1.203 local terms energy: -75.027646 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -187.739027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.739027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.739027 (E_RNA) where: Base-Base interactions energy: -115.552 where: short stacking energy: -56.672 Base-Backbone interact. energy: -0.105 local terms energy: -72.082030 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -196.398768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.398768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.398768 (E_RNA) where: Base-Base interactions energy: -127.105 where: short stacking energy: -58.643 Base-Backbone interact. energy: -0.029 local terms energy: -69.264896 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -188.564880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.564880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.564880 (E_RNA) where: Base-Base interactions energy: -120.526 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.099 local terms energy: -67.939268 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -175.904720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.904720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.904720 (E_RNA) where: Base-Base interactions energy: -107.083 where: short stacking energy: -45.773 Base-Backbone interact. energy: -0.815 local terms energy: -68.006457 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -90.519249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.519249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.519249 (E_RNA) where: Base-Base interactions energy: -41.265 where: short stacking energy: -40.840 Base-Backbone interact. energy: -0.132 local terms energy: -49.121860 where: bonds (distance) C4'-P energy: -10.255 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -0.025 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -81.997183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.997183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.997183 (E_RNA) where: Base-Base interactions energy: -30.588 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.663 local terms energy: -50.747046 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -12.333 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -1.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -271.679983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.679983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.679983 (E_RNA) where: Base-Base interactions energy: -189.494 where: short stacking energy: -77.190 Base-Backbone interact. energy: 1.219 local terms energy: -83.404984 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -18.341 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: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -222.291613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.291613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.291613 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -62.739 Base-Backbone interact. energy: -1.403 local terms energy: -87.434979 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -206.040949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.040949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.040949 (E_RNA) where: Base-Base interactions energy: -123.770 where: short stacking energy: -57.717 Base-Backbone interact. energy: -0.470 local terms energy: -81.800685 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -17.789 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -190.963538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.963538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.963538 (E_RNA) where: Base-Base interactions energy: -121.779 where: short stacking energy: -61.092 Base-Backbone interact. energy: -0.564 local terms energy: -68.620367 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -13.727 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: 6 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -194.931482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.931482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.931482 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.904 local terms energy: -67.879487 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -9.988 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -198.446349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.446349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.446349 (E_RNA) where: Base-Base interactions energy: -120.545 where: short stacking energy: -60.730 Base-Backbone interact. energy: -0.080 local terms energy: -77.821186 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -17.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -191.468699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.468699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.468699 (E_RNA) where: Base-Base interactions energy: -120.094 where: short stacking energy: -62.965 Base-Backbone interact. energy: -0.458 local terms energy: -70.917223 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -176.800037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.800037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.800037 (E_RNA) where: Base-Base interactions energy: -101.166 where: short stacking energy: -52.192 Base-Backbone interact. energy: -0.036 local terms energy: -75.598306 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -98.730825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.730825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.730825 (E_RNA) where: Base-Base interactions energy: -33.395 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.164 local terms energy: -65.171404 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -4.235 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -104.758833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.758833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758833 (E_RNA) where: Base-Base interactions energy: -57.140 where: short stacking energy: -33.539 Base-Backbone interact. energy: -0.561 local terms energy: -47.057779 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -9.344 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: 4.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -265.578880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.578880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.578880 (E_RNA) where: Base-Base interactions energy: -183.883 where: short stacking energy: -72.916 Base-Backbone interact. energy: 1.273 local terms energy: -82.968811 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -22.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -229.176252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.176252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.176252 (E_RNA) where: Base-Base interactions energy: -142.580 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.011 local terms energy: -86.585248 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -206.029398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.029398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.029398 (E_RNA) where: Base-Base interactions energy: -129.086 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.143 local terms energy: -76.800534 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -12.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -212.147657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.147657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.147657 (E_RNA) where: Base-Base interactions energy: -132.903 where: short stacking energy: -70.112 Base-Backbone interact. energy: -0.001 local terms energy: -79.244335 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -19.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -200.422447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.422447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.422447 (E_RNA) where: Base-Base interactions energy: -122.915 where: short stacking energy: -49.786 Base-Backbone interact. energy: -0.730 local terms energy: -76.777419 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -184.474342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.474342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.474342 (E_RNA) where: Base-Base interactions energy: -117.712 where: short stacking energy: -58.136 Base-Backbone interact. energy: -0.243 local terms energy: -66.519683 where: bonds (distance) C4'-P energy: -14.039 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -10.676 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: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -189.426533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.426533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.426533 (E_RNA) where: Base-Base interactions energy: -122.690 where: short stacking energy: -53.562 Base-Backbone interact. energy: -0.147 local terms energy: -66.589950 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -173.698558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.698558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.698558 (E_RNA) where: Base-Base interactions energy: -108.793 where: short stacking energy: -49.536 Base-Backbone interact. energy: -0.069 local terms energy: -64.836815 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -12.799 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -9.901 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: 201 Temperature: 1.300000 Total energy: -86.556363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.556363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.556363 (E_RNA) where: Base-Base interactions energy: -30.555 where: short stacking energy: -26.466 Base-Backbone interact. energy: -1.008 local terms energy: -54.993345 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -1.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -90.597717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.597717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.597717 (E_RNA) where: Base-Base interactions energy: -27.865 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.004 local terms energy: -62.729409 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -262.992216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.992216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.992216 (E_RNA) where: Base-Base interactions energy: -180.935 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.423 local terms energy: -81.633929 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -233.949667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.949667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.949667 (E_RNA) where: Base-Base interactions energy: -151.824 where: short stacking energy: -75.284 Base-Backbone interact. energy: -0.675 local terms energy: -81.450459 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -12.012 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -219.045483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.045483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.045483 (E_RNA) where: Base-Base interactions energy: -132.861 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.087 local terms energy: -86.097056 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -16.926 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: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -199.873335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.873335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.873335 (E_RNA) where: Base-Base interactions energy: -124.691 where: short stacking energy: -56.579 Base-Backbone interact. energy: -0.817 local terms energy: -74.364599 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -12.462 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -195.033229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.033229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.033229 (E_RNA) where: Base-Base interactions energy: -117.226 where: short stacking energy: -54.943 Base-Backbone interact. energy: 0.654 local terms energy: -78.461415 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -193.629942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.629942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.629942 (E_RNA) where: Base-Base interactions energy: -119.927 where: short stacking energy: -55.263 Base-Backbone interact. energy: -0.116 local terms energy: -73.586608 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -184.768394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.768394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.768394 (E_RNA) where: Base-Base interactions energy: -111.725 where: short stacking energy: -50.694 Base-Backbone interact. energy: -0.121 local terms energy: -72.922059 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -195.642064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.642064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.642064 (E_RNA) where: Base-Base interactions energy: -119.522 where: short stacking energy: -62.759 Base-Backbone interact. energy: -0.088 local terms energy: -76.031659 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -15.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -88.323497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.323497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.323497 (E_RNA) where: Base-Base interactions energy: -35.982 where: short stacking energy: -25.828 Base-Backbone interact. energy: -0.609 local terms energy: -51.732348 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: -1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -78.641278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.641278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.641278 (E_RNA) where: Base-Base interactions energy: -25.159 where: short stacking energy: -22.845 Base-Backbone interact. energy: -0.002 local terms energy: -53.480837 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: 2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -265.226156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.226156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.226156 (E_RNA) where: Base-Base interactions energy: -186.361 where: short stacking energy: -71.394 Base-Backbone interact. energy: 1.181 local terms energy: -80.045810 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -20.037 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: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -222.496267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.496267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.496267 (E_RNA) where: Base-Base interactions energy: -134.619 where: short stacking energy: -68.552 Base-Backbone interact. energy: -0.894 local terms energy: -86.982438 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -214.184845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.184845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.184845 (E_RNA) where: Base-Base interactions energy: -135.669 where: short stacking energy: -68.529 Base-Backbone interact. energy: -1.243 local terms energy: -77.272960 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -14.026 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -204.996219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.996219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.996219 (E_RNA) where: Base-Base interactions energy: -125.316 where: short stacking energy: -65.543 Base-Backbone interact. energy: -0.048 local terms energy: -79.632675 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -17.489 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: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -205.037807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.037807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037807 (E_RNA) where: Base-Base interactions energy: -128.601 where: short stacking energy: -65.813 Base-Backbone interact. energy: -1.179 local terms energy: -75.258026 where: bonds (distance) C4'-P energy: -10.140 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -187.154715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.154715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.154715 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -51.680 Base-Backbone interact. energy: -0.015 local terms energy: -74.353138 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -188.867105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.867105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.867105 (E_RNA) where: Base-Base interactions energy: -117.941 where: short stacking energy: -52.232 Base-Backbone interact. energy: -0.490 local terms energy: -70.435921 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -13.641 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -130.791115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.791115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.791115 (E_RNA) where: Base-Base interactions energy: -76.744 where: short stacking energy: -36.525 Base-Backbone interact. energy: -0.101 local terms energy: -53.945802 where: bonds (distance) C4'-P energy: -8.155 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -8.097 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: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -163.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.281484 (E_RNA) where: Base-Base interactions energy: -104.079 where: short stacking energy: -49.365 Base-Backbone interact. energy: -0.194 local terms energy: -59.008233 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -9.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -94.570588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.570588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.570588 (E_RNA) where: Base-Base interactions energy: -31.945 where: short stacking energy: -23.916 Base-Backbone interact. energy: -0.043 local terms energy: -62.582428 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -265.671474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.671474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.671474 (E_RNA) where: Base-Base interactions energy: -181.032 where: short stacking energy: -72.657 Base-Backbone interact. energy: -0.560 local terms energy: -84.079164 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -21.060 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: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -219.480363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.480363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.480363 (E_RNA) where: Base-Base interactions energy: -129.111 where: short stacking energy: -68.294 Base-Backbone interact. energy: -0.239 local terms energy: -90.130424 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -225.666672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.666672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.666672 (E_RNA) where: Base-Base interactions energy: -140.470 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.771 local terms energy: -84.425584 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -209.261625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.261625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.261625 (E_RNA) where: Base-Base interactions energy: -129.256 where: short stacking energy: -66.698 Base-Backbone interact. energy: -0.029 local terms energy: -79.975760 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -15.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -193.231790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.231790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.231790 (E_RNA) where: Base-Base interactions energy: -122.104 where: short stacking energy: -56.413 Base-Backbone interact. energy: -1.059 local terms energy: -70.068824 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -191.584601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.584601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.584601 (E_RNA) where: Base-Base interactions energy: -123.321 where: short stacking energy: -60.069 Base-Backbone interact. energy: -0.052 local terms energy: -68.211906 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -9.932 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -191.776150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.776150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.776150 (E_RNA) where: Base-Base interactions energy: -124.186 where: short stacking energy: -65.332 Base-Backbone interact. energy: -0.545 local terms energy: -67.045237 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -12.096 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -15.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -102.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286060 (E_RNA) where: Base-Base interactions energy: -51.775 where: short stacking energy: -24.199 Base-Backbone interact. energy: -0.927 local terms energy: -49.583715 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -157.778182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.778182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.778182 (E_RNA) where: Base-Base interactions energy: -89.305 where: short stacking energy: -49.871 Base-Backbone interact. energy: -0.211 local terms energy: -68.262434 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -12.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -91.383254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.383254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.383254 (E_RNA) where: Base-Base interactions energy: -36.662 where: short stacking energy: -22.032 Base-Backbone interact. energy: -0.024 local terms energy: -54.697364 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -11.824 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: 0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -278.472210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.472210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.472210 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -77.546 Base-Backbone interact. energy: -0.427 local terms energy: -86.786986 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -234.399881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.399881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.399881 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -70.245 Base-Backbone interact. energy: -0.144 local terms energy: -80.190222 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -213.637000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.637000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.637000 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -63.620 Base-Backbone interact. energy: 0.142 local terms energy: -76.988677 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -199.498713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.498713 (E_RNA) where: Base-Base interactions energy: -116.855 where: short stacking energy: -58.315 Base-Backbone interact. energy: -0.175 local terms energy: -82.468348 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -15.275 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -209.578439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.578439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.578439 (E_RNA) where: Base-Base interactions energy: -124.344 where: short stacking energy: -68.591 Base-Backbone interact. energy: -0.007 local terms energy: -85.227370 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -189.835694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.835694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.835694 (E_RNA) where: Base-Base interactions energy: -114.654 where: short stacking energy: -53.578 Base-Backbone interact. energy: -0.016 local terms energy: -75.166631 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -187.411725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.411725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.411725 (E_RNA) where: Base-Base interactions energy: -113.060 where: short stacking energy: -48.118 Base-Backbone interact. energy: -0.003 local terms energy: -74.348648 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -10.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -173.217371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.217371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.217371 (E_RNA) where: Base-Base interactions energy: -101.183 where: short stacking energy: -47.535 Base-Backbone interact. energy: -0.269 local terms energy: -71.765097 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -8.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -106.497544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.497544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.497544 (E_RNA) where: Base-Base interactions energy: -56.456 where: short stacking energy: -34.544 Base-Backbone interact. energy: 1.621 local terms energy: -51.662979 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -10.718 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -98.157529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.157529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.157529 (E_RNA) where: Base-Base interactions energy: -37.609 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.277 local terms energy: -60.271619 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -13.566 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -270.317653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.317653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.317653 (E_RNA) where: Base-Base interactions energy: -179.841 where: short stacking energy: -69.464 Base-Backbone interact. energy: 0.725 local terms energy: -91.202409 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -234.350650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.350650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.350650 (E_RNA) where: Base-Base interactions energy: -144.816 where: short stacking energy: -75.980 Base-Backbone interact. energy: -0.213 local terms energy: -89.321668 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -221.088046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.088046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.088046 (E_RNA) where: Base-Base interactions energy: -142.390 where: short stacking energy: -68.048 Base-Backbone interact. energy: -0.006 local terms energy: -78.691734 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -205.706294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.706294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.706294 (E_RNA) where: Base-Base interactions energy: -121.687 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.136 local terms energy: -83.883457 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -207.124641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.124641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.124641 (E_RNA) where: Base-Base interactions energy: -134.517 where: short stacking energy: -60.847 Base-Backbone interact. energy: -1.606 local terms energy: -71.001812 where: bonds (distance) C4'-P energy: -12.929 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -187.643902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.643902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.643902 (E_RNA) where: Base-Base interactions energy: -117.293 where: short stacking energy: -57.155 Base-Backbone interact. energy: -1.292 local terms energy: -69.057968 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -14.904 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: 206 Temperature: 1.200000 Total energy: -191.274840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.274840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.274840 (E_RNA) where: Base-Base interactions energy: -124.425 where: short stacking energy: -55.451 Base-Backbone interact. energy: -0.205 local terms energy: -66.644337 where: bonds (distance) C4'-P energy: -8.417 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -175.480509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.480509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.480509 (E_RNA) where: Base-Base interactions energy: -98.834 where: short stacking energy: -50.615 Base-Backbone interact. energy: -0.226 local terms energy: -76.420858 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -88.122526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.122526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.122526 (E_RNA) where: Base-Base interactions energy: -29.124 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.124 local terms energy: -58.873726 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -7.978 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -82.703026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.703026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.703026 (E_RNA) where: Base-Base interactions energy: -28.331 where: short stacking energy: -21.094 Base-Backbone interact. energy: -0.016 local terms energy: -54.355778 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -261.250270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.250270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.250270 (E_RNA) where: Base-Base interactions energy: -181.031 where: short stacking energy: -67.218 Base-Backbone interact. energy: 0.153 local terms energy: -80.372498 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -19.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -232.644569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.644569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.644569 (E_RNA) where: Base-Base interactions energy: -143.625 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.503 local terms energy: -88.516295 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -21.308 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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -212.335494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.335494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335494 (E_RNA) where: Base-Base interactions energy: -127.272 where: short stacking energy: -66.306 Base-Backbone interact. energy: -1.581 local terms energy: -83.482120 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -193.263148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.263148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.263148 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -62.458 Base-Backbone interact. energy: -0.214 local terms energy: -71.742307 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -205.087466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.087466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.087466 (E_RNA) where: Base-Base interactions energy: -131.969 where: short stacking energy: -63.103 Base-Backbone interact. energy: -0.101 local terms energy: -73.017380 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -15.201 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: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -181.557969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.557969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.557969 (E_RNA) where: Base-Base interactions energy: -112.325 where: short stacking energy: -46.752 Base-Backbone interact. energy: -1.253 local terms energy: -67.979470 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -192.443525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.443525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.443525 (E_RNA) where: Base-Base interactions energy: -126.187 where: short stacking energy: -63.343 Base-Backbone interact. energy: 0.446 local terms energy: -66.702922 where: bonds (distance) C4'-P energy: -7.538 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -14.384 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -170.040933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.040933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.040933 (E_RNA) where: Base-Base interactions energy: -104.427 where: short stacking energy: -55.892 Base-Backbone interact. energy: -0.137 local terms energy: -65.477432 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -2.859 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -90.949261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.949261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.949261 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -27.921 Base-Backbone interact. energy: -0.526 local terms energy: -49.127195 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -11.715 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -78.590078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.590078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.590078 (E_RNA) where: Base-Base interactions energy: -23.205 where: short stacking energy: -20.249 Base-Backbone interact. energy: -0.088 local terms energy: -55.297020 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -268.305157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.305157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.305157 (E_RNA) where: Base-Base interactions energy: -179.077 where: short stacking energy: -68.934 Base-Backbone interact. energy: -0.835 local terms energy: -88.392827 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -245.394107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.394107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.394107 (E_RNA) where: Base-Base interactions energy: -156.372 where: short stacking energy: -87.858 Base-Backbone interact. energy: -0.001 local terms energy: -89.021357 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -211.625084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.625084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.625084 (E_RNA) where: Base-Base interactions energy: -125.224 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.030 local terms energy: -86.371408 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -207.454080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.454080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.454080 (E_RNA) where: Base-Base interactions energy: -123.451 where: short stacking energy: -54.967 Base-Backbone interact. energy: -0.099 local terms energy: -83.904339 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -216.037207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.037207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.037207 (E_RNA) where: Base-Base interactions energy: -132.811 where: short stacking energy: -68.863 Base-Backbone interact. energy: -0.061 local terms energy: -83.165450 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -17.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -187.086383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.086383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.086383 (E_RNA) where: Base-Base interactions energy: -115.354 where: short stacking energy: -55.409 Base-Backbone interact. energy: -0.371 local terms energy: -71.361207 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -193.954630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.954630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.954630 (E_RNA) where: Base-Base interactions energy: -129.531 where: short stacking energy: -56.778 Base-Backbone interact. energy: 1.608 local terms energy: -66.031409 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -0.824 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -155.667008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.667008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.667008 (E_RNA) where: Base-Base interactions energy: -90.625 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.188 local terms energy: -64.854044 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -84.581632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.581632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.581632 (E_RNA) where: Base-Base interactions energy: -30.315 where: short stacking energy: -30.159 Base-Backbone interact. energy: 0.099 local terms energy: -54.365801 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -93.786339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.786339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.786339 (E_RNA) where: Base-Base interactions energy: -33.741 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.015 local terms energy: -60.030559 where: bonds (distance) C4'-P energy: -11.357 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -279.932168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.932168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.932168 (E_RNA) where: Base-Base interactions energy: -197.275 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.870 local terms energy: -81.787192 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -233.628744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.628744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.628744 (E_RNA) where: Base-Base interactions energy: -144.701 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.020 local terms energy: -88.907359 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -23.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -223.513309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.513309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.513309 (E_RNA) where: Base-Base interactions energy: -130.912 where: short stacking energy: -72.145 Base-Backbone interact. energy: -0.315 local terms energy: -92.285701 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -198.828458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.828458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.828458 (E_RNA) where: Base-Base interactions energy: -122.156 where: short stacking energy: -49.661 Base-Backbone interact. energy: -1.198 local terms energy: -75.474753 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -11.817 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -209.429235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.429235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.429235 (E_RNA) where: Base-Base interactions energy: -135.198 where: short stacking energy: -67.856 Base-Backbone interact. energy: 0.265 local terms energy: -74.496697 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -8.169 tors. eta vs tors. theta energy: -17.301 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: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -203.794911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.794911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.794911 (E_RNA) where: Base-Base interactions energy: -122.486 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.260 local terms energy: -81.048129 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -176.233136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.233136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.233136 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -48.841 Base-Backbone interact. energy: -0.329 local terms energy: -68.049998 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -99.686763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.686763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.686763 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.886 local terms energy: -65.054744 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -163.757984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.757984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.757984 (E_RNA) where: Base-Base interactions energy: -102.410 where: short stacking energy: -51.920 Base-Backbone interact. energy: -0.233 local terms energy: -61.114643 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -11.721 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: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -91.162202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.162202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.162202 (E_RNA) where: Base-Base interactions energy: -43.734 where: short stacking energy: -12.738 Base-Backbone interact. energy: 0.473 local terms energy: -47.900632 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -9.585 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: 4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -224.704179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.704179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.704179 (E_RNA) where: Base-Base interactions energy: -135.812 where: short stacking energy: -70.928 Base-Backbone interact. energy: -0.480 local terms energy: -88.412444 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -18.084 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: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -271.134286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.134286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.134286 (E_RNA) where: Base-Base interactions energy: -190.210 where: short stacking energy: -72.760 Base-Backbone interact. energy: 1.906 local terms energy: -82.829918 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -17.739 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: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -220.771649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.771649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.771649 (E_RNA) where: Base-Base interactions energy: -144.250 where: short stacking energy: -72.339 Base-Backbone interact. energy: 0.006 local terms energy: -76.526756 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -202.327995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.327995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.327995 (E_RNA) where: Base-Base interactions energy: -127.707 where: short stacking energy: -61.458 Base-Backbone interact. energy: -0.236 local terms energy: -74.384679 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -196.597353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.597353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.597353 (E_RNA) where: Base-Base interactions energy: -123.158 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.417 local terms energy: -73.022619 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -205.940330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.940330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.940330 (E_RNA) where: Base-Base interactions energy: -123.355 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.583 local terms energy: -82.002092 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -17.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -189.413536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.413536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.413536 (E_RNA) where: Base-Base interactions energy: -116.854 where: short stacking energy: -57.160 Base-Backbone interact. energy: -0.053 local terms energy: -72.507330 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -16.144 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: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -91.691970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.691970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.691970 (E_RNA) where: Base-Base interactions energy: -29.911 where: short stacking energy: -29.690 Base-Backbone interact. energy: 0.343 local terms energy: -62.123444 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -161.067969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.067969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.067969 (E_RNA) where: Base-Base interactions energy: -99.309 where: short stacking energy: -48.293 Base-Backbone interact. energy: -1.454 local terms energy: -60.304646 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -9.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -84.919555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.919555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.919555 (E_RNA) where: Base-Base interactions energy: -26.711 where: short stacking energy: -26.504 Base-Backbone interact. energy: 0.804 local terms energy: -59.013047 where: bonds (distance) C4'-P energy: -12.735 bonds (distance) P-C4' energy: -15.833 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -227.889207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.889207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.889207 (E_RNA) where: Base-Base interactions energy: -139.380 where: short stacking energy: -75.555 Base-Backbone interact. energy: -0.616 local terms energy: -87.893504 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -18.130 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: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -265.740238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.740238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.740238 (E_RNA) where: Base-Base interactions energy: -183.444 where: short stacking energy: -63.127 Base-Backbone interact. energy: 2.642 local terms energy: -84.938448 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -21.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -214.649037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.649037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.649037 (E_RNA) where: Base-Base interactions energy: -133.112 where: short stacking energy: -61.964 Base-Backbone interact. energy: -0.338 local terms energy: -81.199287 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -15.632 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: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -211.255808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.255808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.255808 (E_RNA) where: Base-Base interactions energy: -135.258 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.737 local terms energy: -75.260247 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -200.400504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.400504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.400504 (E_RNA) where: Base-Base interactions energy: -115.437 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.856 local terms energy: -84.106899 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -201.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.036143 (E_RNA) where: Base-Base interactions energy: -124.852 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.105 local terms energy: -76.079877 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -184.219177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.219177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.219177 (E_RNA) where: Base-Base interactions energy: -109.065 where: short stacking energy: -59.486 Base-Backbone interact. energy: -0.915 local terms energy: -74.238331 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -16.572 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: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -169.244496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.244496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.244496 (E_RNA) where: Base-Base interactions energy: -110.074 where: short stacking energy: -42.838 Base-Backbone interact. energy: -0.309 local terms energy: -58.861383 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -4.343 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -93.911091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.911091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.911091 (E_RNA) where: Base-Base interactions energy: -39.411 where: short stacking energy: -38.296 Base-Backbone interact. energy: -0.213 local terms energy: -54.286269 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -103.787337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.787337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.787337 (E_RNA) where: Base-Base interactions energy: -53.760 where: short stacking energy: -43.630 Base-Backbone interact. energy: -0.732 local terms energy: -49.295569 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -4.848 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -9.094 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -268.945082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.945082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.945082 (E_RNA) where: Base-Base interactions energy: -187.976 where: short stacking energy: -74.200 Base-Backbone interact. energy: 0.867 local terms energy: -81.835995 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -21.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -227.807757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.807757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.807757 (E_RNA) where: Base-Base interactions energy: -147.613 where: short stacking energy: -79.950 Base-Backbone interact. energy: 1.065 local terms energy: -81.260235 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -210.718904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.718904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.718904 (E_RNA) where: Base-Base interactions energy: -128.990 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.877 local terms energy: -80.851816 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -211.286382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.286382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.286382 (E_RNA) where: Base-Base interactions energy: -130.658 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.005 local terms energy: -80.623954 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -195.957650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.957650 (E_RNA) where: Base-Base interactions energy: -120.915 where: short stacking energy: -60.285 Base-Backbone interact. energy: -0.246 local terms energy: -74.796271 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -15.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -195.203163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.203163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.203163 (E_RNA) where: Base-Base interactions energy: -126.860 where: short stacking energy: -62.246 Base-Backbone interact. energy: 0.132 local terms energy: -68.475483 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -189.696528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.696528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.696528 (E_RNA) where: Base-Base interactions energy: -115.505 where: short stacking energy: -60.163 Base-Backbone interact. energy: -1.141 local terms energy: -73.050238 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -177.698091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.698091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.698091 (E_RNA) where: Base-Base interactions energy: -114.641 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.143 local terms energy: -62.914179 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -11.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -90.856126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.856126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.856126 (E_RNA) where: Base-Base interactions energy: -25.186 where: short stacking energy: -20.362 Base-Backbone interact. energy: -0.369 local terms energy: -65.301370 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -11.873 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -82.327158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.327158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.327158 (E_RNA) where: Base-Base interactions energy: -25.613 where: short stacking energy: -23.708 Base-Backbone interact. energy: -0.326 local terms energy: -56.387504 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -275.320312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.320312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.320312 (E_RNA) where: Base-Base interactions energy: -182.913 where: short stacking energy: -68.795 Base-Backbone interact. energy: -1.053 local terms energy: -91.353532 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -215.351888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.351888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.351888 (E_RNA) where: Base-Base interactions energy: -133.488 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.104 local terms energy: -81.759741 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -224.646496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.646496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.646496 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -74.032 Base-Backbone interact. energy: -0.011 local terms energy: -81.987904 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -203.605794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.605794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.605794 (E_RNA) where: Base-Base interactions energy: -120.902 where: short stacking energy: -59.049 Base-Backbone interact. energy: -0.670 local terms energy: -82.033729 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -15.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -209.476210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.476210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.476210 (E_RNA) where: Base-Base interactions energy: -132.603 where: short stacking energy: -67.946 Base-Backbone interact. energy: 0.030 local terms energy: -76.903341 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -18.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -171.303866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.303866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.303866 (E_RNA) where: Base-Base interactions energy: -94.650 where: short stacking energy: -51.310 Base-Backbone interact. energy: -0.706 local terms energy: -75.947864 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -195.425824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.425824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.425824 (E_RNA) where: Base-Base interactions energy: -128.734 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.045 local terms energy: -66.646992 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -153.926640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.926640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.926640 (E_RNA) where: Base-Base interactions energy: -89.189 where: short stacking energy: -47.766 Base-Backbone interact. energy: -0.110 local terms energy: -64.627842 where: bonds (distance) C4'-P energy: -13.956 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -91.450218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.450218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.450218 (E_RNA) where: Base-Base interactions energy: -36.564 where: short stacking energy: -36.564 Base-Backbone interact. energy: -0.204 local terms energy: -54.682012 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -6.179 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -75.680770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.680770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.680770 (E_RNA) where: Base-Base interactions energy: -27.042 where: short stacking energy: -24.051 Base-Backbone interact. energy: -0.139 local terms energy: -48.500134 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: 1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -267.921985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.921985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.921985 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -78.272 Base-Backbone interact. energy: -0.641 local terms energy: -80.906367 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -224.847849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.847849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.847849 (E_RNA) where: Base-Base interactions energy: -145.789 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.012 local terms energy: -79.046325 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -17.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -220.934676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.934676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.934676 (E_RNA) where: Base-Base interactions energy: -135.285 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.009 local terms energy: -85.639858 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.198 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: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -215.812671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.812671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.812671 (E_RNA) where: Base-Base interactions energy: -142.362 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.173 local terms energy: -73.277879 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -210.895928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.895928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.895928 (E_RNA) where: Base-Base interactions energy: -135.303 where: short stacking energy: -56.096 Base-Backbone interact. energy: -0.610 local terms energy: -74.982762 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -191.820843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.820843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.820843 (E_RNA) where: Base-Base interactions energy: -115.874 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.219 local terms energy: -75.727727 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -10.639 flat angles C4'-P-C4' energy: -18.814 flat angles P-C4'-P energy: -12.623 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -185.658857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.658857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.658857 (E_RNA) where: Base-Base interactions energy: -124.773 where: short stacking energy: -60.629 Base-Backbone interact. energy: -0.101 local terms energy: -60.784885 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -11.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -197.809299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.809299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.809299 (E_RNA) where: Base-Base interactions energy: -126.241 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.190 local terms energy: -71.377587 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -12.963 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -93.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.851668 (E_RNA) where: Base-Base interactions energy: -39.849 where: short stacking energy: -36.023 Base-Backbone interact. energy: -1.653 local terms energy: -52.350155 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -3.316 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: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -87.308470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.308470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.308470 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -25.814 Base-Backbone interact. energy: -0.090 local terms energy: -53.696125 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -265.727205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.727205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.727205 (E_RNA) where: Base-Base interactions energy: -186.452 where: short stacking energy: -71.491 Base-Backbone interact. energy: -1.387 local terms energy: -77.887457 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -220.713237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713237 (E_RNA) where: Base-Base interactions energy: -141.129 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.056 local terms energy: -79.527680 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -228.436836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.436836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.436836 (E_RNA) where: Base-Base interactions energy: -146.935 where: short stacking energy: -70.864 Base-Backbone interact. energy: -0.032 local terms energy: -81.470267 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -17.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -207.170311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.170311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.170311 (E_RNA) where: Base-Base interactions energy: -136.903 where: short stacking energy: -58.909 Base-Backbone interact. energy: -0.003 local terms energy: -70.264357 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -15.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -198.905595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.905595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.905595 (E_RNA) where: Base-Base interactions energy: -118.015 where: short stacking energy: -49.910 Base-Backbone interact. energy: -0.310 local terms energy: -80.580478 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -14.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -191.307548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.307548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.307548 (E_RNA) where: Base-Base interactions energy: -115.785 where: short stacking energy: -48.655 Base-Backbone interact. energy: -0.779 local terms energy: -74.744437 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -181.460525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.460525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.460525 (E_RNA) where: Base-Base interactions energy: -107.697 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.242 local terms energy: -73.521802 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -11.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -186.215174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.215174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.215174 (E_RNA) where: Base-Base interactions energy: -114.416 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.193 local terms energy: -71.606026 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -9.848 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -91.351825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.351825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.351825 (E_RNA) where: Base-Base interactions energy: -33.369 where: short stacking energy: -24.837 Base-Backbone interact. energy: -1.101 local terms energy: -56.881981 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -10.750 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: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -85.566550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.566550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.566550 (E_RNA) where: Base-Base interactions energy: -22.880 where: short stacking energy: -21.560 Base-Backbone interact. energy: -0.227 local terms energy: -62.460036 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -4.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -269.743562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.743562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.743562 (E_RNA) where: Base-Base interactions energy: -192.054 where: short stacking energy: -78.488 Base-Backbone interact. energy: 1.379 local terms energy: -79.068967 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -18.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -222.836508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.836508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.836508 (E_RNA) where: Base-Base interactions energy: -136.830 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.251 local terms energy: -85.756032 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -15.753 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: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -217.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.252664 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -66.166 Base-Backbone interact. energy: -0.038 local terms energy: -83.839044 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -18.054 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: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -209.772179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.772179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772179 (E_RNA) where: Base-Base interactions energy: -125.836 where: short stacking energy: -59.660 Base-Backbone interact. energy: -0.447 local terms energy: -83.489613 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -20.155 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: 5, replica: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -205.830930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.830930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.830930 (E_RNA) where: Base-Base interactions energy: -132.430 where: short stacking energy: -60.887 Base-Backbone interact. energy: 0.696 local terms energy: -74.096189 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -12.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -197.379859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.379859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.379859 (E_RNA) where: Base-Base interactions energy: -116.180 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.383 local terms energy: -80.817281 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -193.249334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.249334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.249334 (E_RNA) where: Base-Base interactions energy: -131.229 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.173 local terms energy: -61.847089 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -12.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -175.531164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.531164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.531164 (E_RNA) where: Base-Base interactions energy: -101.164 where: short stacking energy: -50.945 Base-Backbone interact. energy: 0.498 local terms energy: -74.864514 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -102.037563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.037563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.037563 (E_RNA) where: Base-Base interactions energy: -39.607 where: short stacking energy: -38.066 Base-Backbone interact. energy: 0.706 local terms energy: -63.135788 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -14.824 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -6.286 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: 10, replica: 5 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -87.857077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.857077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.857077 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.085 local terms energy: -51.309036 where: bonds (distance) C4'-P energy: -4.529 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -265.866193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.866193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.866193 (E_RNA) where: Base-Base interactions energy: -184.015 where: short stacking energy: -76.124 Base-Backbone interact. energy: -1.196 local terms energy: -80.654912 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -201.463354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.463354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.463354 (E_RNA) where: Base-Base interactions energy: -129.276 where: short stacking energy: -66.631 Base-Backbone interact. energy: -0.226 local terms energy: -71.961861 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -11.267 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -219.279787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.279787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.279787 (E_RNA) where: Base-Base interactions energy: -136.644 where: short stacking energy: -65.673 Base-Backbone interact. energy: -0.116 local terms energy: -82.519384 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -204.345806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.345806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.345806 (E_RNA) where: Base-Base interactions energy: -136.545 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.307 local terms energy: -67.493719 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -11.646 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: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -192.672547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.672547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.672547 (E_RNA) where: Base-Base interactions energy: -119.275 where: short stacking energy: -59.487 Base-Backbone interact. energy: -0.146 local terms energy: -73.252381 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -190.482441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.482441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.482441 (E_RNA) where: Base-Base interactions energy: -116.326 where: short stacking energy: -54.029 Base-Backbone interact. energy: 0.168 local terms energy: -74.324340 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -13.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -188.868755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.868755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.868755 (E_RNA) where: Base-Base interactions energy: -112.082 where: short stacking energy: -52.572 Base-Backbone interact. energy: 1.979 local terms energy: -78.766210 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -96.783922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.783922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.783922 (E_RNA) where: Base-Base interactions energy: -32.019 where: short stacking energy: -29.621 Base-Backbone interact. energy: -1.829 local terms energy: -62.935962 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -6.774 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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -188.358534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.358534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.358534 (E_RNA) where: Base-Base interactions energy: -117.184 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.952 local terms energy: -70.222315 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -93.418566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.418566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.418566 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -32.986 Base-Backbone interact. energy: -0.110 local terms energy: -54.703324 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -215.301236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.301236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.301236 (E_RNA) where: Base-Base interactions energy: -143.213 where: short stacking energy: -71.799 Base-Backbone interact. energy: 0.813 local terms energy: -72.901650 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -17.088 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: 218 Temperature: 0.950000 Total energy: -268.584927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.584927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.584927 (E_RNA) where: Base-Base interactions energy: -185.667 where: short stacking energy: -69.767 Base-Backbone interact. energy: -0.825 local terms energy: -82.093351 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -20.732 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -212.959483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.959483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.959483 (E_RNA) where: Base-Base interactions energy: -132.814 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.044 local terms energy: -80.101357 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -218.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.704302 (E_RNA) where: Base-Base interactions energy: -134.497 where: short stacking energy: -71.496 Base-Backbone interact. energy: -0.073 local terms energy: -84.134068 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -198.126612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.126612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.126612 (E_RNA) where: Base-Base interactions energy: -118.016 where: short stacking energy: -57.392 Base-Backbone interact. energy: -0.054 local terms energy: -80.056830 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -14.743 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: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -192.678006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.678006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.678006 (E_RNA) where: Base-Base interactions energy: -122.448 where: short stacking energy: -56.696 Base-Backbone interact. energy: -0.105 local terms energy: -70.125178 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -190.931958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.931958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.931958 (E_RNA) where: Base-Base interactions energy: -118.676 where: short stacking energy: -56.647 Base-Backbone interact. energy: -1.455 local terms energy: -70.800707 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -107.491763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.491763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.491763 (E_RNA) where: Base-Base interactions energy: -43.668 where: short stacking energy: -33.783 Base-Backbone interact. energy: -0.062 local terms energy: -63.761298 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -158.035368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.035368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.035368 (E_RNA) where: Base-Base interactions energy: -82.582 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.420 local terms energy: -75.033201 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -84.848719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.848719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.848719 (E_RNA) where: Base-Base interactions energy: -30.245 where: short stacking energy: -30.245 Base-Backbone interact. energy: -0.327 local terms energy: -54.276062 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -0.239 tors. eta vs tors. theta energy: -7.613 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: 219 Temperature: 0.900000 Total energy: -231.647231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.647231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.647231 (E_RNA) where: Base-Base interactions energy: -146.653 where: short stacking energy: -80.477 Base-Backbone interact. energy: -0.166 local terms energy: -84.827343 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -17.031 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: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -221.602601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.602601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.602601 (E_RNA) where: Base-Base interactions energy: -147.529 where: short stacking energy: -65.020 Base-Backbone interact. energy: -0.139 local terms energy: -73.935009 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -11.368 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -254.355122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.355122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.355122 (E_RNA) where: Base-Base interactions energy: -181.307 where: short stacking energy: -69.403 Base-Backbone interact. energy: 0.832 local terms energy: -73.880626 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -17.080 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -207.292873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.292873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.292873 (E_RNA) where: Base-Base interactions energy: -136.352 where: short stacking energy: -73.462 Base-Backbone interact. energy: -0.095 local terms energy: -70.845598 where: bonds (distance) C4'-P energy: -11.087 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -196.284207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.284207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.284207 (E_RNA) where: Base-Base interactions energy: -124.455 where: short stacking energy: -67.092 Base-Backbone interact. energy: -0.292 local terms energy: -71.536968 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -205.210373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.210373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.210373 (E_RNA) where: Base-Base interactions energy: -126.589 where: short stacking energy: -64.266 Base-Backbone interact. energy: 0.335 local terms energy: -78.956906 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -13.331 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: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -184.672782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.672782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.672782 (E_RNA) where: Base-Base interactions energy: -107.362 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.002 local terms energy: -77.308840 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -168.809657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.809657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.809657 (E_RNA) where: Base-Base interactions energy: -104.679 where: short stacking energy: -45.848 Base-Backbone interact. energy: -0.231 local terms energy: -63.899190 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -12.110 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: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -85.865194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.865194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.865194 (E_RNA) where: Base-Base interactions energy: -33.222 where: short stacking energy: -31.772 Base-Backbone interact. energy: -0.924 local terms energy: -51.719782 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -0.242 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: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -83.669209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.669209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.669209 (E_RNA) where: Base-Base interactions energy: -37.415 where: short stacking energy: -19.111 Base-Backbone interact. energy: -0.116 local terms energy: -46.138025 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: 1.517 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -227.760525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.760525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.760525 (E_RNA) where: Base-Base interactions energy: -153.773 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.113 local terms energy: -73.874252 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -218.977229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.977229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.977229 (E_RNA) where: Base-Base interactions energy: -138.640 where: short stacking energy: -74.309 Base-Backbone interact. energy: -0.996 local terms energy: -79.341441 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -15.659 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: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -247.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.647970 (E_RNA) where: Base-Base interactions energy: -171.718 where: short stacking energy: -65.466 Base-Backbone interact. energy: -0.205 local terms energy: -75.724665 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -19.181 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: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -207.476227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.476227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.476227 (E_RNA) where: Base-Base interactions energy: -128.926 where: short stacking energy: -61.921 Base-Backbone interact. energy: -0.230 local terms energy: -78.320279 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -15.576 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -215.362784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.362784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.362784 (E_RNA) where: Base-Base interactions energy: -133.655 where: short stacking energy: -64.139 Base-Backbone interact. energy: -0.107 local terms energy: -81.601317 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -17.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -178.258125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.258125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.258125 (E_RNA) where: Base-Base interactions energy: -103.599 where: short stacking energy: -49.264 Base-Backbone interact. energy: -0.782 local terms energy: -73.876188 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -12.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -199.190820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.190820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.190820 (E_RNA) where: Base-Base interactions energy: -129.747 where: short stacking energy: -58.829 Base-Backbone interact. energy: -0.069 local terms energy: -69.375722 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -168.835736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.835736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.835736 (E_RNA) where: Base-Base interactions energy: -97.097 where: short stacking energy: -51.712 Base-Backbone interact. energy: 0.853 local terms energy: -72.592251 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -8.078 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: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -90.951197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.951197 (E_RNA) where: Base-Base interactions energy: -34.623 where: short stacking energy: -34.613 Base-Backbone interact. energy: 0.241 local terms energy: -56.569143 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -81.899891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.899891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.899891 (E_RNA) where: Base-Base interactions energy: -24.571 where: short stacking energy: -24.077 Base-Backbone interact. energy: -0.025 local terms energy: -57.304035 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -7.814 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -240.577516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.577516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.577516 (E_RNA) where: Base-Base interactions energy: -158.359 where: short stacking energy: -68.319 Base-Backbone interact. energy: -0.084 local terms energy: -82.134731 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -258.574899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.574899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.574899 (E_RNA) where: Base-Base interactions energy: -177.965 where: short stacking energy: -66.109 Base-Backbone interact. energy: -1.696 local terms energy: -78.914776 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -16.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -211.924961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.924961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.924961 (E_RNA) where: Base-Base interactions energy: -128.921 where: short stacking energy: -62.933 Base-Backbone interact. energy: -0.063 local terms energy: -82.940431 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -12.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -200.269889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.269889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.269889 (E_RNA) where: Base-Base interactions energy: -130.622 where: short stacking energy: -59.164 Base-Backbone interact. energy: 1.365 local terms energy: -71.012796 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -7.731 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -209.824680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.824680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.824680 (E_RNA) where: Base-Base interactions energy: -136.732 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.940 local terms energy: -72.152971 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -206.768135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.768135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.768135 (E_RNA) where: Base-Base interactions energy: -120.389 where: short stacking energy: -57.606 Base-Backbone interact. energy: -0.010 local terms energy: -86.368707 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -176.181508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.181508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.181508 (E_RNA) where: Base-Base interactions energy: -106.285 where: short stacking energy: -45.856 Base-Backbone interact. energy: 0.331 local terms energy: -70.227734 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -6.289 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: 221 Temperature: 1.250000 Total energy: -160.937888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.937888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.937888 (E_RNA) where: Base-Base interactions energy: -96.691 where: short stacking energy: -49.893 Base-Backbone interact. energy: -0.223 local terms energy: -64.024595 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -97.802257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.802257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.802257 (E_RNA) where: Base-Base interactions energy: -38.324 where: short stacking energy: -36.163 Base-Backbone interact. energy: -0.229 local terms energy: -59.249768 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -81.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.098541 (E_RNA) where: Base-Base interactions energy: -25.701 where: short stacking energy: -24.187 Base-Backbone interact. energy: -0.046 local terms energy: -55.352165 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: 0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -256.643099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.643099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.643099 (E_RNA) where: Base-Base interactions energy: -176.113 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.542 local terms energy: -79.988053 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -16.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -232.066243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.066243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.066243 (E_RNA) where: Base-Base interactions energy: -148.770 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.371 local terms energy: -82.925398 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -21.424 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: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -209.590737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.590737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.590737 (E_RNA) where: Base-Base interactions energy: -121.702 where: short stacking energy: -63.503 Base-Backbone interact. energy: -0.136 local terms energy: -87.752577 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -209.329424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.329424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.329424 (E_RNA) where: Base-Base interactions energy: -126.864 where: short stacking energy: -59.358 Base-Backbone interact. energy: -0.223 local terms energy: -82.242710 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -16.412 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: 222 Temperature: 1.100000 Total energy: -201.541109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.541109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.541109 (E_RNA) where: Base-Base interactions energy: -124.901 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.444 local terms energy: -76.196720 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -21.089 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: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -199.747718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.747718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.747718 (E_RNA) where: Base-Base interactions energy: -120.122 where: short stacking energy: -51.959 Base-Backbone interact. energy: 2.021 local terms energy: -81.646940 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -11.560 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -176.804820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.804820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.804820 (E_RNA) where: Base-Base interactions energy: -109.237 where: short stacking energy: -54.002 Base-Backbone interact. energy: -1.139 local terms energy: -66.428937 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -160.920030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.920030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.920030 (E_RNA) where: Base-Base interactions energy: -105.416 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.422 local terms energy: -55.081491 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -5.893 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: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -92.992550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.992550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.992550 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -26.374 Base-Backbone interact. energy: -0.970 local terms energy: -40.569759 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -11.777 flat angles C4'-P-C4' energy: -9.718 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -4.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -85.449501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.449501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.449501 (E_RNA) where: Base-Base interactions energy: -27.712 where: short stacking energy: -26.829 Base-Backbone interact. energy: -0.126 local terms energy: -57.611173 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -272.474292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.474292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.474292 (E_RNA) where: Base-Base interactions energy: -183.868 where: short stacking energy: -75.869 Base-Backbone interact. energy: -0.778 local terms energy: -87.828382 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -24.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -227.750889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.750889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.750889 (E_RNA) where: Base-Base interactions energy: -153.670 where: short stacking energy: -71.499 Base-Backbone interact. energy: 2.503 local terms energy: -76.584351 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -18.033 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: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -218.077417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.077417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.077417 (E_RNA) where: Base-Base interactions energy: -135.498 where: short stacking energy: -70.094 Base-Backbone interact. energy: -0.192 local terms energy: -82.386539 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -215.271373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.271373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.271373 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -66.605 Base-Backbone interact. energy: -0.879 local terms energy: -84.174818 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -16.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -195.267420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.267420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.267420 (E_RNA) where: Base-Base interactions energy: -126.718 where: short stacking energy: -54.193 Base-Backbone interact. energy: -0.044 local terms energy: -68.505559 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -169.817191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.817191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.817191 (E_RNA) where: Base-Base interactions energy: -113.308 where: short stacking energy: -50.304 Base-Backbone interact. energy: -0.509 local terms energy: -56.000074 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -14.714 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -4.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -190.270190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.270190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.270190 (E_RNA) where: Base-Base interactions energy: -112.629 where: short stacking energy: -53.725 Base-Backbone interact. energy: -0.119 local terms energy: -77.522877 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -12.125 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -167.983731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.983731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.983731 (E_RNA) where: Base-Base interactions energy: -98.582 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.747 local terms energy: -68.655151 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -6.535 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: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -94.376260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.376260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.376260 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -22.180 Base-Backbone interact. energy: -0.103 local terms energy: -48.464846 where: bonds (distance) C4'-P energy: -11.679 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -11.302 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -85.693962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.693962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.693962 (E_RNA) where: Base-Base interactions energy: -39.546 where: short stacking energy: -27.593 Base-Backbone interact. energy: -0.262 local terms energy: -45.886269 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -257.752386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.752386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.752386 (E_RNA) where: Base-Base interactions energy: -171.725 where: short stacking energy: -63.819 Base-Backbone interact. energy: -0.479 local terms energy: -85.548605 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -217.876883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.876883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.876883 (E_RNA) where: Base-Base interactions energy: -137.243 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.356 local terms energy: -80.277155 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -212.108351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.108351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.108351 (E_RNA) where: Base-Base interactions energy: -133.020 where: short stacking energy: -62.819 Base-Backbone interact. energy: 0.242 local terms energy: -79.329952 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -206.751505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.751505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.751505 (E_RNA) where: Base-Base interactions energy: -127.296 where: short stacking energy: -64.779 Base-Backbone interact. energy: -0.322 local terms energy: -79.132964 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -15.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -204.717959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.717959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.717959 (E_RNA) where: Base-Base interactions energy: -127.278 where: short stacking energy: -66.175 Base-Backbone interact. energy: -0.003 local terms energy: -77.436952 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -15.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -174.933657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.933657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.933657 (E_RNA) where: Base-Base interactions energy: -101.546 where: short stacking energy: -48.233 Base-Backbone interact. energy: -0.676 local terms energy: -72.711881 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -10.959 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: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -190.649737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.649737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.649737 (E_RNA) where: Base-Base interactions energy: -119.267 where: short stacking energy: -49.335 Base-Backbone interact. energy: -0.877 local terms energy: -70.504842 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -9.023 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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -146.085640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.085640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.085640 (E_RNA) where: Base-Base interactions energy: -73.349 where: short stacking energy: -40.440 Base-Backbone interact. energy: -0.331 local terms energy: -72.405407 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -100.431221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431221 (E_RNA) where: Base-Base interactions energy: -43.315 where: short stacking energy: -39.848 Base-Backbone interact. energy: 0.958 local terms energy: -58.074240 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -95.852165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.852165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.852165 (E_RNA) where: Base-Base interactions energy: -36.741 where: short stacking energy: -36.129 Base-Backbone interact. energy: 3.388 local terms energy: -62.499412 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -6.535 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: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -263.501185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.501185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.501185 (E_RNA) where: Base-Base interactions energy: -179.295 where: short stacking energy: -70.949 Base-Backbone interact. energy: 0.327 local terms energy: -84.532936 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -20.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -221.508320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.508320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.508320 (E_RNA) where: Base-Base interactions energy: -134.684 where: short stacking energy: -77.650 Base-Backbone interact. energy: -1.258 local terms energy: -85.566643 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -20.660 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: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -217.575674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.575674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.575674 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -68.566 Base-Backbone interact. energy: -0.469 local terms energy: -83.863833 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -211.534833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.534833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.534833 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -66.973 Base-Backbone interact. energy: -0.416 local terms energy: -70.349920 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -209.272193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.272193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.272193 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -59.454 Base-Backbone interact. energy: -1.742 local terms energy: -77.788270 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -16.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -198.737901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.737901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.737901 (E_RNA) where: Base-Base interactions energy: -120.560 where: short stacking energy: -57.572 Base-Backbone interact. energy: -0.170 local terms energy: -78.008420 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -13.233 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -180.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.642987 (E_RNA) where: Base-Base interactions energy: -113.699 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.501 local terms energy: -66.442785 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -6.143 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: 225 Temperature: 1.250000 Total energy: -171.699102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.699102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.699102 (E_RNA) where: Base-Base interactions energy: -110.969 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.377 local terms energy: -60.353034 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -86.998594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.998594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.998594 (E_RNA) where: Base-Base interactions energy: -28.997 where: short stacking energy: -24.131 Base-Backbone interact. energy: -0.082 local terms energy: -57.919280 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -86.742076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.742076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.742076 (E_RNA) where: Base-Base interactions energy: -34.005 where: short stacking energy: -26.488 Base-Backbone interact. energy: 0.953 local terms energy: -53.690081 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -273.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.061369 (E_RNA) where: Base-Base interactions energy: -184.936 where: short stacking energy: -73.970 Base-Backbone interact. energy: -1.325 local terms energy: -86.799417 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -235.553325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.553325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.553325 (E_RNA) where: Base-Base interactions energy: -150.644 where: short stacking energy: -74.396 Base-Backbone interact. energy: 0.576 local terms energy: -85.485133 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -16.509 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: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -215.304377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.304377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.304377 (E_RNA) where: Base-Base interactions energy: -135.143 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.180 local terms energy: -79.981745 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -203.314614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.314614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.314614 (E_RNA) where: Base-Base interactions energy: -128.927 where: short stacking energy: -69.533 Base-Backbone interact. energy: -0.044 local terms energy: -74.343805 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -16.239 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: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -206.387547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.387547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.387547 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.688 local terms energy: -85.834727 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -200.351270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.351270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.351270 (E_RNA) where: Base-Base interactions energy: -125.885 where: short stacking energy: -60.437 Base-Backbone interact. energy: -0.045 local terms energy: -74.421527 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -14.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -190.116920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.116920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.116920 (E_RNA) where: Base-Base interactions energy: -116.172 where: short stacking energy: -56.168 Base-Backbone interact. energy: -0.206 local terms energy: -73.738826 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -11.561 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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -174.611526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.611526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.611526 (E_RNA) where: Base-Base interactions energy: -113.463 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.013 local terms energy: -61.135383 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -125.815276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.815276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.815276 (E_RNA) where: Base-Base interactions energy: -69.696 where: short stacking energy: -27.085 Base-Backbone interact. energy: -0.250 local terms energy: -55.869197 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -85.218838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.218838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.218838 (E_RNA) where: Base-Base interactions energy: -37.553 where: short stacking energy: -27.056 Base-Backbone interact. energy: 0.566 local terms energy: -48.231637 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -12.175 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -270.187088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.187088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.187088 (E_RNA) where: Base-Base interactions energy: -185.554 where: short stacking energy: -71.171 Base-Backbone interact. energy: -1.480 local terms energy: -83.152789 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -223.515458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.515458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.515458 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -68.260 Base-Backbone interact. energy: -0.158 local terms energy: -74.822862 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -17.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -216.220460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.220460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.220460 (E_RNA) where: Base-Base interactions energy: -125.668 where: short stacking energy: -65.307 Base-Backbone interact. energy: -0.207 local terms energy: -90.345842 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -210.350189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.350189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.350189 (E_RNA) where: Base-Base interactions energy: -141.965 where: short stacking energy: -62.062 Base-Backbone interact. energy: -0.300 local terms energy: -68.084941 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -15.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -208.701723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.701723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.701723 (E_RNA) where: Base-Base interactions energy: -126.271 where: short stacking energy: -65.809 Base-Backbone interact. energy: -1.024 local terms energy: -81.406870 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -15.612 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -189.806447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.806447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.806447 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.189 local terms energy: -69.094765 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -12.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -192.078062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.078062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.078062 (E_RNA) where: Base-Base interactions energy: -118.905 where: short stacking energy: -51.688 Base-Backbone interact. energy: -1.163 local terms energy: -72.009564 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -15.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -189.067253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.067253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.067253 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -56.958 Base-Backbone interact. energy: -0.176 local terms energy: -69.755618 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -82.234274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.234274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.234274 (E_RNA) where: Base-Base interactions energy: -24.195 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.145 local terms energy: -57.894067 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: 2.157 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: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -101.151241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.151241 (E_RNA) where: Base-Base interactions energy: -38.191 where: short stacking energy: -19.899 Base-Backbone interact. energy: -0.105 local terms energy: -62.855967 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -1.417 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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -271.610312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.610312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.610312 (E_RNA) where: Base-Base interactions energy: -177.953 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.915 local terms energy: -92.741865 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -223.723598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.723598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.723598 (E_RNA) where: Base-Base interactions energy: -136.864 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.827 local terms energy: -86.031670 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -218.493550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.493550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.493550 (E_RNA) where: Base-Base interactions energy: -135.622 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.155 local terms energy: -82.717098 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -209.085309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.085309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.085309 (E_RNA) where: Base-Base interactions energy: -125.421 where: short stacking energy: -63.807 Base-Backbone interact. energy: -0.977 local terms energy: -82.686975 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -18.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -189.606326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.606326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.606326 (E_RNA) where: Base-Base interactions energy: -115.276 where: short stacking energy: -49.554 Base-Backbone interact. energy: -0.661 local terms energy: -73.669073 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -10.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -200.333065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.333065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.333065 (E_RNA) where: Base-Base interactions energy: -119.862 where: short stacking energy: -61.707 Base-Backbone interact. energy: -0.115 local terms energy: -80.355783 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -14.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -189.334301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.334301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.334301 (E_RNA) where: Base-Base interactions energy: -121.227 where: short stacking energy: -56.142 Base-Backbone interact. energy: -0.078 local terms energy: -68.028689 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -12.451 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: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -164.642435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.642435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.642435 (E_RNA) where: Base-Base interactions energy: -97.536 where: short stacking energy: -45.882 Base-Backbone interact. energy: 2.668 local terms energy: -69.774625 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -9.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -174.249763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.249763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.249763 (E_RNA) where: Base-Base interactions energy: -107.116 where: short stacking energy: -51.760 Base-Backbone interact. energy: -0.114 local terms energy: -67.019770 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -88.622492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.622492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.622492 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -24.784 Base-Backbone interact. energy: 0.289 local terms energy: -54.103323 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -262.959838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.959838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.959838 (E_RNA) where: Base-Base interactions energy: -172.977 where: short stacking energy: -73.645 Base-Backbone interact. energy: -0.465 local terms energy: -89.518482 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -19.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -224.793916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.793916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.793916 (E_RNA) where: Base-Base interactions energy: -137.508 where: short stacking energy: -77.914 Base-Backbone interact. energy: 0.006 local terms energy: -87.291421 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -20.617 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: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -217.149619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.149619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.149619 (E_RNA) where: Base-Base interactions energy: -137.585 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.987 local terms energy: -78.577250 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -207.708868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.708868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.708868 (E_RNA) where: Base-Base interactions energy: -133.936 where: short stacking energy: -57.406 Base-Backbone interact. energy: -1.342 local terms energy: -72.430940 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -207.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.352051 (E_RNA) where: Base-Base interactions energy: -130.606 where: short stacking energy: -70.028 Base-Backbone interact. energy: -0.930 local terms energy: -75.815304 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -185.845053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.845053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.845053 (E_RNA) where: Base-Base interactions energy: -109.182 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.218 local terms energy: -76.444550 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -198.622837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.622837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.622837 (E_RNA) where: Base-Base interactions energy: -133.612 where: short stacking energy: -58.008 Base-Backbone interact. energy: -0.024 local terms energy: -64.986526 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -2.849 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -195.895298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.895298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.895298 (E_RNA) where: Base-Base interactions energy: -119.106 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.042 local terms energy: -76.746863 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -174.230246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.230246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.230246 (E_RNA) where: Base-Base interactions energy: -99.191 where: short stacking energy: -47.517 Base-Backbone interact. energy: -0.287 local terms energy: -74.751990 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -83.414018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.414018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.414018 (E_RNA) where: Base-Base interactions energy: -36.891 where: short stacking energy: -26.000 Base-Backbone interact. energy: -0.087 local terms energy: -46.436276 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -3.374 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: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -263.262670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.262670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.262670 (E_RNA) where: Base-Base interactions energy: -177.429 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.504 local terms energy: -85.329577 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -221.384308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.384308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.384308 (E_RNA) where: Base-Base interactions energy: -134.372 where: short stacking energy: -67.005 Base-Backbone interact. energy: -1.253 local terms energy: -85.759344 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -211.250281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.250281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.250281 (E_RNA) where: Base-Base interactions energy: -132.553 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.001 local terms energy: -78.696422 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -209.917686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.917686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.917686 (E_RNA) where: Base-Base interactions energy: -135.759 where: short stacking energy: -63.557 Base-Backbone interact. energy: -0.486 local terms energy: -73.672654 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -16.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -211.416545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.416545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.416545 (E_RNA) where: Base-Base interactions energy: -122.947 where: short stacking energy: -63.694 Base-Backbone interact. energy: -0.002 local terms energy: -88.467084 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -201.851547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.851547 (E_RNA) where: Base-Base interactions energy: -129.374 where: short stacking energy: -46.327 Base-Backbone interact. energy: -0.721 local terms energy: -71.755956 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -198.440703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.440703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.440703 (E_RNA) where: Base-Base interactions energy: -125.093 where: short stacking energy: -66.298 Base-Backbone interact. energy: -0.226 local terms energy: -73.122052 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -12.764 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -169.130259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.130259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.130259 (E_RNA) where: Base-Base interactions energy: -108.974 where: short stacking energy: -57.844 Base-Backbone interact. energy: 0.733 local terms energy: -60.888591 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -178.340856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.340856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.340856 (E_RNA) where: Base-Base interactions energy: -103.754 where: short stacking energy: -45.695 Base-Backbone interact. energy: -0.277 local terms energy: -74.310022 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -4.755 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -81.033807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.033807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.033807 (E_RNA) where: Base-Base interactions energy: -29.452 where: short stacking energy: -29.452 Base-Backbone interact. energy: -0.107 local terms energy: -51.474171 where: bonds (distance) C4'-P energy: -8.123 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -0.821 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: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -269.605589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.605589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.605589 (E_RNA) where: Base-Base interactions energy: -175.988 where: short stacking energy: -76.918 Base-Backbone interact. energy: -0.287 local terms energy: -93.330529 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -226.549717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.549717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.549717 (E_RNA) where: Base-Base interactions energy: -143.336 where: short stacking energy: -74.896 Base-Backbone interact. energy: -0.057 local terms energy: -83.157236 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -21.278 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: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -212.827082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.827082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.827082 (E_RNA) where: Base-Base interactions energy: -143.675 where: short stacking energy: -70.297 Base-Backbone interact. energy: -0.038 local terms energy: -69.114144 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -212.298837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.298837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.298837 (E_RNA) where: Base-Base interactions energy: -130.808 where: short stacking energy: -73.482 Base-Backbone interact. energy: -0.184 local terms energy: -81.306361 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -22.642 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -210.789969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.789969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.789969 (E_RNA) where: Base-Base interactions energy: -131.929 where: short stacking energy: -63.789 Base-Backbone interact. energy: -1.369 local terms energy: -77.492278 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -195.785311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.785311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.785311 (E_RNA) where: Base-Base interactions energy: -125.127 where: short stacking energy: -56.671 Base-Backbone interact. energy: 0.941 local terms energy: -71.598978 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -184.696839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.696839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.696839 (E_RNA) where: Base-Base interactions energy: -109.471 where: short stacking energy: -50.636 Base-Backbone interact. energy: -0.144 local terms energy: -75.082005 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -180.059390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.059390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.059390 (E_RNA) where: Base-Base interactions energy: -113.992 where: short stacking energy: -56.424 Base-Backbone interact. energy: -0.363 local terms energy: -65.703975 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -152.031215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.031215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.031215 (E_RNA) where: Base-Base interactions energy: -90.769 where: short stacking energy: -39.329 Base-Backbone interact. energy: -0.088 local terms energy: -61.174645 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -5.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -83.239143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.239143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.239143 (E_RNA) where: Base-Base interactions energy: -27.510 where: short stacking energy: -27.510 Base-Backbone interact. energy: -0.797 local terms energy: -54.932375 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -9.053 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: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -267.772823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.772823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.772823 (E_RNA) where: Base-Base interactions energy: -183.808 where: short stacking energy: -70.258 Base-Backbone interact. energy: -0.753 local terms energy: -83.212122 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -223.884294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.884294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.884294 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.007 local terms energy: -86.606031 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -21.563 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: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -225.916713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.916713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.916713 (E_RNA) where: Base-Base interactions energy: -141.173 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.287 local terms energy: -84.457000 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -19.597 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: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -216.224167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.224167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.224167 (E_RNA) where: Base-Base interactions energy: -138.483 where: short stacking energy: -73.897 Base-Backbone interact. energy: -0.012 local terms energy: -77.729414 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -18.677 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -204.273187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.273187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.273187 (E_RNA) where: Base-Base interactions energy: -130.728 where: short stacking energy: -56.941 Base-Backbone interact. energy: -0.325 local terms energy: -73.219884 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -14.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -186.864293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.864293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.864293 (E_RNA) where: Base-Base interactions energy: -106.830 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.143 local terms energy: -79.891447 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -12.759 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: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -182.622121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.622121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.622121 (E_RNA) where: Base-Base interactions energy: -114.584 where: short stacking energy: -53.799 Base-Backbone interact. energy: -0.433 local terms energy: -67.605677 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -12.732 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -173.413048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.413048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.413048 (E_RNA) where: Base-Base interactions energy: -115.970 where: short stacking energy: -54.344 Base-Backbone interact. energy: -0.469 local terms energy: -56.974036 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -90.650694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.650694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.650694 (E_RNA) where: Base-Base interactions energy: -26.833 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.188 local terms energy: -63.629846 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -88.778653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.778653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.778653 (E_RNA) where: Base-Base interactions energy: -48.107 where: short stacking energy: -16.025 Base-Backbone interact. energy: 0.136 local terms energy: -40.808118 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: 5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -267.325451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.325451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.325451 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -64.342 Base-Backbone interact. energy: -0.738 local terms energy: -84.291466 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -223.271507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.271507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.271507 (E_RNA) where: Base-Base interactions energy: -136.084 where: short stacking energy: -67.426 Base-Backbone interact. energy: 0.909 local terms energy: -88.096280 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -212.813627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.813627 (E_RNA) where: Base-Base interactions energy: -134.967 where: short stacking energy: -66.971 Base-Backbone interact. energy: -0.511 local terms energy: -77.335133 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -15.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -208.517479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.517479 (E_RNA) where: Base-Base interactions energy: -125.304 where: short stacking energy: -56.536 Base-Backbone interact. energy: -0.159 local terms energy: -83.053899 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -16.992 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -215.373566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.373566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.373566 (E_RNA) where: Base-Base interactions energy: -134.549 where: short stacking energy: -66.996 Base-Backbone interact. energy: 4.014 local terms energy: -84.838308 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -16.377 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: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -194.870123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.870123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.870123 (E_RNA) where: Base-Base interactions energy: -122.821 where: short stacking energy: -55.115 Base-Backbone interact. energy: -0.363 local terms energy: -71.686480 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -14.269 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -173.714806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.714806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.714806 (E_RNA) where: Base-Base interactions energy: -106.805 where: short stacking energy: -51.561 Base-Backbone interact. energy: -0.020 local terms energy: -66.889787 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -170.267730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.267730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.267730 (E_RNA) where: Base-Base interactions energy: -108.504 where: short stacking energy: -43.764 Base-Backbone interact. energy: -0.590 local terms energy: -61.173374 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -11.263 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -89.612595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.612595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.612595 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.132 local terms energy: -49.003803 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -81.974052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.974052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.974052 (E_RNA) where: Base-Base interactions energy: -29.182 where: short stacking energy: -29.182 Base-Backbone interact. energy: -0.052 local terms energy: -52.740149 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -272.444334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.444334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.444334 (E_RNA) where: Base-Base interactions energy: -183.930 where: short stacking energy: -69.984 Base-Backbone interact. energy: -0.372 local terms energy: -88.142690 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -222.138808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.138808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.138808 (E_RNA) where: Base-Base interactions energy: -143.715 where: short stacking energy: -68.290 Base-Backbone interact. energy: -0.011 local terms energy: -78.413246 where: bonds (distance) C4'-P energy: -15.786 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -223.456107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.456107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.456107 (E_RNA) where: Base-Base interactions energy: -140.308 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.055 local terms energy: -83.093274 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -205.837960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.837960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.837960 (E_RNA) where: Base-Base interactions energy: -124.366 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.085 local terms energy: -81.387111 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -199.442700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.442700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.442700 (E_RNA) where: Base-Base interactions energy: -119.988 where: short stacking energy: -55.922 Base-Backbone interact. energy: -0.321 local terms energy: -79.133598 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -17.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -187.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.676997 (E_RNA) where: Base-Base interactions energy: -113.374 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.035 local terms energy: -74.268091 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -196.288073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.288073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.288073 (E_RNA) where: Base-Base interactions energy: -114.322 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.181 local terms energy: -81.784929 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -165.626647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.626647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.626647 (E_RNA) where: Base-Base interactions energy: -97.927 where: short stacking energy: -45.727 Base-Backbone interact. energy: -0.024 local terms energy: -67.675099 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -111.534614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.534614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.534614 (E_RNA) where: Base-Base interactions energy: -60.044 where: short stacking energy: -39.231 Base-Backbone interact. energy: -0.535 local terms energy: -50.956018 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -87.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.786785 (E_RNA) where: Base-Base interactions energy: -25.893 where: short stacking energy: -25.893 Base-Backbone interact. energy: -0.017 local terms energy: -61.876629 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -3.557 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -273.522923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.522923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.522923 (E_RNA) where: Base-Base interactions energy: -183.238 where: short stacking energy: -79.426 Base-Backbone interact. energy: 2.305 local terms energy: -92.589681 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -224.766768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.766768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.766768 (E_RNA) where: Base-Base interactions energy: -150.236 where: short stacking energy: -65.609 Base-Backbone interact. energy: -1.451 local terms energy: -73.079448 where: bonds (distance) C4'-P energy: -9.473 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -16.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -239.106152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.106152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.106152 (E_RNA) where: Base-Base interactions energy: -149.401 where: short stacking energy: -74.845 Base-Backbone interact. energy: -0.001 local terms energy: -89.703907 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -18.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -199.597226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.597226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597226 (E_RNA) where: Base-Base interactions energy: -120.475 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.570 local terms energy: -78.552368 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -14.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -194.360384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.360384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.360384 (E_RNA) where: Base-Base interactions energy: -118.960 where: short stacking energy: -55.803 Base-Backbone interact. energy: -1.474 local terms energy: -73.927000 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -15.413 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -210.392990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.392990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.392990 (E_RNA) where: Base-Base interactions energy: -135.016 where: short stacking energy: -57.516 Base-Backbone interact. energy: -0.281 local terms energy: -75.095729 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -179.733358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.733358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.733358 (E_RNA) where: Base-Base interactions energy: -115.379 where: short stacking energy: -45.787 Base-Backbone interact. energy: -0.642 local terms energy: -63.712065 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -142.759316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.759316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.759316 (E_RNA) where: Base-Base interactions energy: -89.597 where: short stacking energy: -41.685 Base-Backbone interact. energy: 0.835 local terms energy: -53.997662 where: bonds (distance) C4'-P energy: -8.889 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -89.651942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.651942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.651942 (E_RNA) where: Base-Base interactions energy: -36.137 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.282 local terms energy: -53.232290 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -88.745539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.745539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.745539 (E_RNA) where: Base-Base interactions energy: -34.676 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.116 local terms energy: -53.953505 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -13.603 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -3.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -267.711089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.711089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.711089 (E_RNA) where: Base-Base interactions energy: -188.328 where: short stacking energy: -72.108 Base-Backbone interact. energy: -1.155 local terms energy: -78.228653 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -239.299669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.299669 (E_RNA) where: Base-Base interactions energy: -151.969 where: short stacking energy: -70.832 Base-Backbone interact. energy: -1.173 local terms energy: -86.158360 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -19.624 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -215.899625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899625 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.174 local terms energy: -81.733014 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -219.575645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.575645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.575645 (E_RNA) where: Base-Base interactions energy: -145.057 where: short stacking energy: -73.783 Base-Backbone interact. energy: -0.092 local terms energy: -74.426987 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -18.433 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: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -200.363489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.363489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.363489 (E_RNA) where: Base-Base interactions energy: -123.250 where: short stacking energy: -59.633 Base-Backbone interact. energy: -0.253 local terms energy: -76.860611 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -17.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -199.880521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.880521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.880521 (E_RNA) where: Base-Base interactions energy: -119.078 where: short stacking energy: -50.424 Base-Backbone interact. energy: -1.118 local terms energy: -79.684945 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -187.057886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.057886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.057886 (E_RNA) where: Base-Base interactions energy: -117.424 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.161 local terms energy: -69.472539 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -183.676548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.676548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.676548 (E_RNA) where: Base-Base interactions energy: -110.443 where: short stacking energy: -57.625 Base-Backbone interact. energy: -0.931 local terms energy: -72.302607 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -16.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -84.537891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.537891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.537891 (E_RNA) where: Base-Base interactions energy: -31.930 where: short stacking energy: -28.701 Base-Backbone interact. energy: -0.339 local terms energy: -52.269118 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -11.010 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -83.024373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.024373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.024373 (E_RNA) where: Base-Base interactions energy: -27.776 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.157 local terms energy: -55.091009 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -272.695816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.695816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.695816 (E_RNA) where: Base-Base interactions energy: -185.051 where: short stacking energy: -76.538 Base-Backbone interact. energy: 0.928 local terms energy: -88.573549 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -235.911251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.911251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.911251 (E_RNA) where: Base-Base interactions energy: -140.866 where: short stacking energy: -76.196 Base-Backbone interact. energy: 0.009 local terms energy: -95.054688 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -20.976 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -209.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.943220 (E_RNA) where: Base-Base interactions energy: -130.757 where: short stacking energy: -62.240 Base-Backbone interact. energy: -0.085 local terms energy: -79.101544 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -14.473 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -213.428628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.428628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.428628 (E_RNA) where: Base-Base interactions energy: -133.709 where: short stacking energy: -70.888 Base-Backbone interact. energy: -0.628 local terms energy: -79.091648 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -20.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -203.467617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.467617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.467617 (E_RNA) where: Base-Base interactions energy: -134.989 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.146 local terms energy: -68.332865 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -5.857 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -193.349692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.349692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.349692 (E_RNA) where: Base-Base interactions energy: -115.384 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.912 local terms energy: -77.053387 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -191.279787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.279787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.279787 (E_RNA) where: Base-Base interactions energy: -118.686 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.270 local terms energy: -72.324297 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -166.755359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.755359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.755359 (E_RNA) where: Base-Base interactions energy: -90.529 where: short stacking energy: -38.316 Base-Backbone interact. energy: -1.342 local terms energy: -74.884043 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -87.700742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.700742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700742 (E_RNA) where: Base-Base interactions energy: -32.001 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.051 local terms energy: -55.648835 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -93.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.259976 (E_RNA) where: Base-Base interactions energy: -39.090 where: short stacking energy: -20.692 Base-Backbone interact. energy: -0.235 local terms energy: -53.935016 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -0.892 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: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -275.762960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.762960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.762960 (E_RNA) where: Base-Base interactions energy: -193.964 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.920 local terms energy: -80.879180 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -221.523842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.523842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.523842 (E_RNA) where: Base-Base interactions energy: -133.391 where: short stacking energy: -68.969 Base-Backbone interact. energy: -1.719 local terms energy: -86.413224 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -14.186 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -218.585331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.585331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.585331 (E_RNA) where: Base-Base interactions energy: -135.131 where: short stacking energy: -70.102 Base-Backbone interact. energy: -0.376 local terms energy: -83.078338 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -16.751 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -202.264644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.264644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.264644 (E_RNA) where: Base-Base interactions energy: -129.841 where: short stacking energy: -55.277 Base-Backbone interact. energy: -0.269 local terms energy: -72.154687 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -193.474778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.474778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.474778 (E_RNA) where: Base-Base interactions energy: -116.054 where: short stacking energy: -60.034 Base-Backbone interact. energy: -0.143 local terms energy: -77.278524 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -9.790 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: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -203.416776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.416776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.416776 (E_RNA) where: Base-Base interactions energy: -128.835 where: short stacking energy: -50.692 Base-Backbone interact. energy: -1.301 local terms energy: -73.280082 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -183.883403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.883403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.883403 (E_RNA) where: Base-Base interactions energy: -120.782 where: short stacking energy: -58.795 Base-Backbone interact. energy: -0.135 local terms energy: -62.966693 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -174.704005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.704005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.704005 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -44.441 Base-Backbone interact. energy: -1.227 local terms energy: -57.473142 where: bonds (distance) C4'-P energy: -12.544 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -92.957396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.957396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.957396 (E_RNA) where: Base-Base interactions energy: -33.051 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.188 local terms energy: -59.718589 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -80.449013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.449013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.449013 (E_RNA) where: Base-Base interactions energy: -35.257 where: short stacking energy: -31.776 Base-Backbone interact. energy: 2.574 local terms energy: -47.766539 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -11.573 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: 0.060 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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -261.422174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.422174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.422174 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.560 local terms energy: -78.663001 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -235.727016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.727016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.727016 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.254 local terms energy: -94.695256 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -223.902199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.902199 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -72.006 Base-Backbone interact. energy: -0.001 local terms energy: -86.045762 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -209.798983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.798983 (E_RNA) where: Base-Base interactions energy: -129.409 where: short stacking energy: -68.698 Base-Backbone interact. energy: -1.140 local terms energy: -79.250763 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -18.918 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -208.118068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.118068 (E_RNA) where: Base-Base interactions energy: -121.993 where: short stacking energy: -65.515 Base-Backbone interact. energy: -0.232 local terms energy: -85.893499 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -234.908648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.908648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.908648 (E_RNA) where: Base-Base interactions energy: -155.771 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.101 local terms energy: -79.036210 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -22.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -190.390200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.390200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.390200 (E_RNA) where: Base-Base interactions energy: -113.613 where: short stacking energy: -54.885 Base-Backbone interact. energy: 0.378 local terms energy: -77.155584 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -12.646 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: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -188.052641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.052641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.052641 (E_RNA) where: Base-Base interactions energy: -107.434 where: short stacking energy: -51.607 Base-Backbone interact. energy: -0.089 local terms energy: -80.529384 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -99.498531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.498531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.498531 (E_RNA) where: Base-Base interactions energy: -30.951 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.165 local terms energy: -68.382261 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -88.720854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.720854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.720854 (E_RNA) where: Base-Base interactions energy: -33.516 where: short stacking energy: -29.941 Base-Backbone interact. energy: -0.218 local terms energy: -54.986336 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -270.460949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.460949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.460949 (E_RNA) where: Base-Base interactions energy: -177.576 where: short stacking energy: -70.412 Base-Backbone interact. energy: -0.840 local terms energy: -92.045162 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -236.833564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.833564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.833564 (E_RNA) where: Base-Base interactions energy: -152.412 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.073 local terms energy: -84.348590 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -218.818188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.818188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.818188 (E_RNA) where: Base-Base interactions energy: -132.126 where: short stacking energy: -68.807 Base-Backbone interact. energy: -0.094 local terms energy: -86.598241 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -19.399 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -223.853628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.853628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.853628 (E_RNA) where: Base-Base interactions energy: -142.791 where: short stacking energy: -85.344 Base-Backbone interact. energy: 1.008 local terms energy: -82.070328 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -209.465573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.465573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.465573 (E_RNA) where: Base-Base interactions energy: -124.951 where: short stacking energy: -68.156 Base-Backbone interact. energy: -0.113 local terms energy: -84.401349 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -19.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -200.746767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.746767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.746767 (E_RNA) where: Base-Base interactions energy: -126.754 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.943 local terms energy: -73.050142 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -18.162 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -171.488931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.488931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.488931 (E_RNA) where: Base-Base interactions energy: -104.458 where: short stacking energy: -55.558 Base-Backbone interact. energy: -0.222 local terms energy: -66.808751 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -193.683668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.683668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.683668 (E_RNA) where: Base-Base interactions energy: -121.676 where: short stacking energy: -55.346 Base-Backbone interact. energy: -0.987 local terms energy: -71.020387 where: bonds (distance) C4'-P energy: -8.583 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -95.067465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.067465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067465 (E_RNA) where: Base-Base interactions energy: -45.016 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.421 local terms energy: -49.630477 where: bonds (distance) C4'-P energy: -8.210 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: 2.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -83.251969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.251969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.251969 (E_RNA) where: Base-Base interactions energy: -24.802 where: short stacking energy: -18.683 Base-Backbone interact. energy: -0.995 local terms energy: -57.455030 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -267.867839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.867839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.867839 (E_RNA) where: Base-Base interactions energy: -175.309 where: short stacking energy: -73.905 Base-Backbone interact. energy: -0.208 local terms energy: -92.351720 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -23.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -226.264287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.264287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.264287 (E_RNA) where: Base-Base interactions energy: -145.326 where: short stacking energy: -75.382 Base-Backbone interact. energy: -0.013 local terms energy: -80.926012 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -20.775 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: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -209.171321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.171321 (E_RNA) where: Base-Base interactions energy: -129.056 where: short stacking energy: -64.766 Base-Backbone interact. energy: -0.603 local terms energy: -79.512034 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -14.703 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: 241 Temperature: 1.050000 Total energy: -204.971529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.971529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.971529 (E_RNA) where: Base-Base interactions energy: -132.054 where: short stacking energy: -58.157 Base-Backbone interact. energy: -1.349 local terms energy: -71.569108 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -10.964 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -192.974652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.974652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.974652 (E_RNA) where: Base-Base interactions energy: -125.347 where: short stacking energy: -64.793 Base-Backbone interact. energy: -0.322 local terms energy: -67.305771 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -1.356 tors. eta vs tors. theta energy: -12.827 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: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -201.146533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.146533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.146533 (E_RNA) where: Base-Base interactions energy: -125.567 where: short stacking energy: -59.961 Base-Backbone interact. energy: -0.144 local terms energy: -75.435686 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -185.018130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.018130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.018130 (E_RNA) where: Base-Base interactions energy: -122.377 where: short stacking energy: -59.698 Base-Backbone interact. energy: -0.491 local terms energy: -62.149630 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -8.729 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: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -176.593615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.593615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.593615 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -50.545 Base-Backbone interact. energy: -1.084 local terms energy: -66.130904 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -3.506 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: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -116.108697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.108697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.108697 (E_RNA) where: Base-Base interactions energy: -43.764 where: short stacking energy: -43.764 Base-Backbone interact. energy: -0.106 local terms energy: -72.238217 where: bonds (distance) C4'-P energy: -8.731 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -94.844974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.844974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.844974 (E_RNA) where: Base-Base interactions energy: -30.697 where: short stacking energy: -23.616 Base-Backbone interact. energy: -0.087 local terms energy: -64.060627 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -2.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -263.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.584739 (E_RNA) where: Base-Base interactions energy: -169.441 where: short stacking energy: -80.058 Base-Backbone interact. energy: -0.344 local terms energy: -93.800120 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -231.679304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.679304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.679304 (E_RNA) where: Base-Base interactions energy: -144.287 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.007 local terms energy: -87.385298 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -20.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -221.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.923403 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -67.956 Base-Backbone interact. energy: -0.019 local terms energy: -85.572514 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -204.893373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893373 (E_RNA) where: Base-Base interactions energy: -127.872 where: short stacking energy: -63.984 Base-Backbone interact. energy: -0.095 local terms energy: -76.926238 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -15.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -202.054999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.054999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.054999 (E_RNA) where: Base-Base interactions energy: -129.227 where: short stacking energy: -56.221 Base-Backbone interact. energy: -0.179 local terms energy: -72.648896 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -193.619829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.619829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.619829 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -60.417 Base-Backbone interact. energy: 0.743 local terms energy: -66.624102 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -8.143 tors. eta vs tors. theta energy: -11.413 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: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -194.274166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.274166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.274166 (E_RNA) where: Base-Base interactions energy: -123.646 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.138 local terms energy: -70.490036 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -13.332 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: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -173.591125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.591125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.591125 (E_RNA) where: Base-Base interactions energy: -108.452 where: short stacking energy: -41.669 Base-Backbone interact. energy: 0.176 local terms energy: -65.316056 where: bonds (distance) C4'-P energy: -11.953 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -82.423679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.423679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.423679 (E_RNA) where: Base-Base interactions energy: -29.259 where: short stacking energy: -18.213 Base-Backbone interact. energy: -1.124 local terms energy: -52.040889 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -87.090965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.090965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.090965 (E_RNA) where: Base-Base interactions energy: -37.726 where: short stacking energy: -24.306 Base-Backbone interact. energy: -1.714 local terms energy: -47.650433 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: 1.483 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: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -266.704417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704417 (E_RNA) where: Base-Base interactions energy: -181.004 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.374 local terms energy: -85.326385 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -18.928 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -225.387155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.387155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.387155 (E_RNA) where: Base-Base interactions energy: -137.856 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.324 local terms energy: -87.207271 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -18.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -230.513276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.513276 (E_RNA) where: Base-Base interactions energy: -141.240 where: short stacking energy: -70.950 Base-Backbone interact. energy: -1.298 local terms energy: -87.975306 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -21.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -209.936114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.936114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.936114 (E_RNA) where: Base-Base interactions energy: -131.176 where: short stacking energy: -68.453 Base-Backbone interact. energy: 0.819 local terms energy: -79.578727 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -188.883589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.883589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.883589 (E_RNA) where: Base-Base interactions energy: -116.627 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.050 local terms energy: -72.206079 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -188.237848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.237848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.237848 (E_RNA) where: Base-Base interactions energy: -115.178 where: short stacking energy: -52.075 Base-Backbone interact. energy: 0.114 local terms energy: -73.173712 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -190.668107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.668107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.668107 (E_RNA) where: Base-Base interactions energy: -111.525 where: short stacking energy: -57.435 Base-Backbone interact. energy: -0.038 local terms energy: -79.104488 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -18.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -101.957014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.957014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.957014 (E_RNA) where: Base-Base interactions energy: -42.165 where: short stacking energy: -31.276 Base-Backbone interact. energy: -0.269 local terms energy: -59.523035 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -4.708 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -192.779978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.779978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.779978 (E_RNA) where: Base-Base interactions energy: -113.664 where: short stacking energy: -57.732 Base-Backbone interact. energy: -0.082 local terms energy: -79.033383 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -12.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -89.200041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.200041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.200041 (E_RNA) where: Base-Base interactions energy: -32.757 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.474 local terms energy: -55.969258 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -8.056 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: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -264.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.711897 (E_RNA) where: Base-Base interactions energy: -180.616 where: short stacking energy: -75.875 Base-Backbone interact. energy: -0.935 local terms energy: -83.160226 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -219.328583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.328583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.328583 (E_RNA) where: Base-Base interactions energy: -140.729 where: short stacking energy: -60.897 Base-Backbone interact. energy: -0.247 local terms energy: -78.352666 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -12.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -235.370855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.370855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.370855 (E_RNA) where: Base-Base interactions energy: -155.149 where: short stacking energy: -70.171 Base-Backbone interact. energy: 0.014 local terms energy: -80.235555 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -19.524 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -200.684574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.684574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.684574 (E_RNA) where: Base-Base interactions energy: -125.212 where: short stacking energy: -56.648 Base-Backbone interact. energy: -0.058 local terms energy: -75.414452 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -15.274 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -202.994615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.994615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.994615 (E_RNA) where: Base-Base interactions energy: -128.698 where: short stacking energy: -67.043 Base-Backbone interact. energy: 0.002 local terms energy: -74.299059 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -179.671466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.671466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.671466 (E_RNA) where: Base-Base interactions energy: -115.283 where: short stacking energy: -55.406 Base-Backbone interact. energy: -1.279 local terms energy: -63.109279 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -4.053 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -191.247828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.247828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.247828 (E_RNA) where: Base-Base interactions energy: -118.584 where: short stacking energy: -54.708 Base-Backbone interact. energy: -0.003 local terms energy: -72.661379 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -90.391002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.391002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.391002 (E_RNA) where: Base-Base interactions energy: -37.530 where: short stacking energy: -20.285 Base-Backbone interact. energy: -0.539 local terms energy: -52.322244 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -2.445 tors. eta vs tors. theta energy: 2.268 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -167.909525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.909525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.909525 (E_RNA) where: Base-Base interactions energy: -101.896 where: short stacking energy: -47.692 Base-Backbone interact. energy: 0.545 local terms energy: -66.558423 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -90.093981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.093981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.093981 (E_RNA) where: Base-Base interactions energy: -28.334 where: short stacking energy: -27.901 Base-Backbone interact. energy: -0.130 local terms energy: -61.630620 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -13.760 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -276.228172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.228172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.228172 (E_RNA) where: Base-Base interactions energy: -187.037 where: short stacking energy: -76.570 Base-Backbone interact. energy: -0.533 local terms energy: -88.657556 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -229.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.040862 (E_RNA) where: Base-Base interactions energy: -147.843 where: short stacking energy: -70.382 Base-Backbone interact. energy: -0.274 local terms energy: -80.924075 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -20.887 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: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -215.580363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.580363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.580363 (E_RNA) where: Base-Base interactions energy: -140.795 where: short stacking energy: -65.293 Base-Backbone interact. energy: -0.930 local terms energy: -73.855832 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -212.819678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.819678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.819678 (E_RNA) where: Base-Base interactions energy: -133.875 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.038 local terms energy: -78.907259 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -208.901174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.901174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.901174 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.189 local terms energy: -80.243415 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -12.743 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -198.984260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.984260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.984260 (E_RNA) where: Base-Base interactions energy: -123.922 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.332 local terms energy: -74.730762 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -11.339 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -185.248499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.248499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.248499 (E_RNA) where: Base-Base interactions energy: -116.191 where: short stacking energy: -50.288 Base-Backbone interact. energy: -0.086 local terms energy: -68.971872 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -10.811 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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -171.746488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.746488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.746488 (E_RNA) where: Base-Base interactions energy: -101.448 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.367 local terms energy: -69.931088 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -100.434237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.434237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.434237 (E_RNA) where: Base-Base interactions energy: -48.422 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.116 local terms energy: -51.896385 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -2.061 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -88.077857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.077857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.077857 (E_RNA) where: Base-Base interactions energy: -31.310 where: short stacking energy: -22.830 Base-Backbone interact. energy: -0.128 local terms energy: -56.640485 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -1.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -266.744220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.744220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.744220 (E_RNA) where: Base-Base interactions energy: -176.087 where: short stacking energy: -77.984 Base-Backbone interact. energy: -0.698 local terms energy: -89.959127 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -224.986402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.986402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.986402 (E_RNA) where: Base-Base interactions energy: -136.185 where: short stacking energy: -69.253 Base-Backbone interact. energy: -0.590 local terms energy: -88.211870 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -229.257567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.257567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.257567 (E_RNA) where: Base-Base interactions energy: -143.085 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.000 local terms energy: -86.172545 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -23.115 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -205.303100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.303100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.303100 (E_RNA) where: Base-Base interactions energy: -138.627 where: short stacking energy: -64.141 Base-Backbone interact. energy: -0.265 local terms energy: -66.410668 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -198.108118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.108118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.108118 (E_RNA) where: Base-Base interactions energy: -138.121 where: short stacking energy: -63.014 Base-Backbone interact. energy: -0.357 local terms energy: -59.630184 where: bonds (distance) C4'-P energy: -6.553 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -14.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -201.977606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.977606 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -61.212 Base-Backbone interact. energy: 0.046 local terms energy: -70.320077 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -13.920 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -189.039139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.039139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.039139 (E_RNA) where: Base-Base interactions energy: -118.053 where: short stacking energy: -58.471 Base-Backbone interact. energy: -0.206 local terms energy: -70.780358 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -12.796 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: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -183.867531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.867531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.867531 (E_RNA) where: Base-Base interactions energy: -115.001 where: short stacking energy: -57.952 Base-Backbone interact. energy: -0.009 local terms energy: -68.857063 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -9.845 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -85.609873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.609873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.609873 (E_RNA) where: Base-Base interactions energy: -27.643 where: short stacking energy: -27.643 Base-Backbone interact. energy: -0.074 local terms energy: -57.892393 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -99.372164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.372164 (E_RNA) where: Base-Base interactions energy: -48.703 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.827 local terms energy: -49.841711 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -0.528 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: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -268.858293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.858293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.858293 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -68.618 Base-Backbone interact. energy: 1.350 local terms energy: -85.724616 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -22.417 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -234.843690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.843690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.843690 (E_RNA) where: Base-Base interactions energy: -141.667 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.571 local terms energy: -92.605910 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -222.540136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.540136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.540136 (E_RNA) where: Base-Base interactions energy: -141.958 where: short stacking energy: -75.044 Base-Backbone interact. energy: -0.011 local terms energy: -80.570692 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -207.632339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.632339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.632339 (E_RNA) where: Base-Base interactions energy: -128.995 where: short stacking energy: -61.158 Base-Backbone interact. energy: 2.209 local terms energy: -80.846611 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -205.355764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.355764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.355764 (E_RNA) where: Base-Base interactions energy: -123.274 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.055 local terms energy: -82.027289 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -202.587750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.587750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.587750 (E_RNA) where: Base-Base interactions energy: -125.428 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.441 local terms energy: -76.719086 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -197.695458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.695458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.695458 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -54.435 Base-Backbone interact. energy: -0.090 local terms energy: -73.701339 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -17.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -170.224001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.224001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.224001 (E_RNA) where: Base-Base interactions energy: -109.794 where: short stacking energy: -44.360 Base-Backbone interact. energy: -0.114 local terms energy: -60.316835 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -95.090146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.090146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.090146 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -25.814 Base-Backbone interact. energy: -0.818 local terms energy: -49.648137 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: 2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -88.113046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.113046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.113046 (E_RNA) where: Base-Base interactions energy: -21.708 where: short stacking energy: -11.929 Base-Backbone interact. energy: -0.372 local terms energy: -66.032604 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -227.378192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.378192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.378192 (E_RNA) where: Base-Base interactions energy: -139.168 where: short stacking energy: -73.472 Base-Backbone interact. energy: -0.158 local terms energy: -88.051819 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -20.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -262.761986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.761986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.761986 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.277 local terms energy: -92.936552 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -213.642098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.642098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.642098 (E_RNA) where: Base-Base interactions energy: -130.093 where: short stacking energy: -65.321 Base-Backbone interact. energy: -0.461 local terms energy: -83.088372 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -207.840570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.840570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840570 (E_RNA) where: Base-Base interactions energy: -130.763 where: short stacking energy: -60.983 Base-Backbone interact. energy: -0.019 local terms energy: -77.059090 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -203.648498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.648498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.648498 (E_RNA) where: Base-Base interactions energy: -131.357 where: short stacking energy: -56.321 Base-Backbone interact. energy: -0.678 local terms energy: -71.613366 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -205.614267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.614267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.614267 (E_RNA) where: Base-Base interactions energy: -126.236 where: short stacking energy: -65.736 Base-Backbone interact. energy: -0.148 local terms energy: -79.229954 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -181.176854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.176854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.176854 (E_RNA) where: Base-Base interactions energy: -110.596 where: short stacking energy: -56.385 Base-Backbone interact. energy: -0.527 local terms energy: -70.054504 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -11.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -169.392668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.392668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.392668 (E_RNA) where: Base-Base interactions energy: -101.642 where: short stacking energy: -55.432 Base-Backbone interact. energy: -0.005 local terms energy: -67.745340 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -97.781755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.781755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.781755 (E_RNA) where: Base-Base interactions energy: -39.963 where: short stacking energy: -25.305 Base-Backbone interact. energy: -0.459 local terms energy: -57.359880 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -12.017 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -88.060435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.060435 (E_RNA) where: Base-Base interactions energy: -26.182 where: short stacking energy: -24.664 Base-Backbone interact. energy: -0.003 local terms energy: -61.875127 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -5.664 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: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -228.697778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.697778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.697778 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.001 local terms energy: -84.624562 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -227.171873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.171873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.171873 (E_RNA) where: Base-Base interactions energy: -152.011 where: short stacking energy: -78.149 Base-Backbone interact. energy: 0.012 local terms energy: -75.172998 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -1.786 tors. eta vs tors. theta energy: -21.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -250.798030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.798030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.798030 (E_RNA) where: Base-Base interactions energy: -173.927 where: short stacking energy: -71.153 Base-Backbone interact. energy: -0.274 local terms energy: -76.597479 where: bonds (distance) C4'-P energy: -11.721 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -215.476720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.476720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.476720 (E_RNA) where: Base-Base interactions energy: -132.525 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.835 local terms energy: -82.116794 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -191.926253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.926253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.926253 (E_RNA) where: Base-Base interactions energy: -122.770 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.104 local terms energy: -69.052704 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -196.631877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.631877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.631877 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.025 local terms energy: -67.274124 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -176.528715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.528715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.528715 (E_RNA) where: Base-Base interactions energy: -109.881 where: short stacking energy: -47.890 Base-Backbone interact. energy: -0.141 local terms energy: -66.506446 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -0.457 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: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -170.502832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.502832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.502832 (E_RNA) where: Base-Base interactions energy: -108.278 where: short stacking energy: -52.086 Base-Backbone interact. energy: -0.200 local terms energy: -62.024829 where: bonds (distance) C4'-P energy: -4.794 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -8.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -91.371096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.371096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.371096 (E_RNA) where: Base-Base interactions energy: -33.275 where: short stacking energy: -33.264 Base-Backbone interact. energy: -0.981 local terms energy: -57.115236 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -88.360631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.360631 (E_RNA) where: Base-Base interactions energy: -44.932 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.665 local terms energy: -42.763463 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.041 tors. eta vs tors. theta energy: 3.801 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: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -220.805567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.805567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.805567 (E_RNA) where: Base-Base interactions energy: -135.065 where: short stacking energy: -71.435 Base-Backbone interact. energy: -0.028 local terms energy: -85.712449 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -17.897 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: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -217.557733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.557733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.557733 (E_RNA) where: Base-Base interactions energy: -134.367 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.013 local terms energy: -83.177478 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -21.563 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: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -218.091301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.091301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.091301 (E_RNA) where: Base-Base interactions energy: -137.589 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.010 local terms energy: -80.492577 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -16.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -260.873502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.873502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.873502 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -72.011 Base-Backbone interact. energy: -0.307 local terms energy: -73.452767 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -201.527894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.527894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.527894 (E_RNA) where: Base-Base interactions energy: -124.574 where: short stacking energy: -57.306 Base-Backbone interact. energy: -1.265 local terms energy: -75.689668 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -16.802 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: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -198.489844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.489844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.489844 (E_RNA) where: Base-Base interactions energy: -127.824 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.207 local terms energy: -70.459415 where: bonds (distance) C4'-P energy: -11.125 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -154.551184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.551184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.551184 (E_RNA) where: Base-Base interactions energy: -93.006 where: short stacking energy: -45.544 Base-Backbone interact. energy: -0.067 local terms energy: -61.478796 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -5.024 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: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -173.776667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.776667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.776667 (E_RNA) where: Base-Base interactions energy: -107.346 where: short stacking energy: -55.224 Base-Backbone interact. energy: -0.136 local terms energy: -66.294155 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -91.012441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.012441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.012441 (E_RNA) where: Base-Base interactions energy: -26.075 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.031 local terms energy: -64.906488 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -12.349 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -92.921883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.921883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.921883 (E_RNA) where: Base-Base interactions energy: -45.183 where: short stacking energy: -36.236 Base-Backbone interact. energy: -0.230 local terms energy: -47.508690 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -1.207 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -226.578617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.578617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.578617 (E_RNA) where: Base-Base interactions energy: -141.099 where: short stacking energy: -69.856 Base-Backbone interact. energy: -0.191 local terms energy: -85.288313 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -18.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -217.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.673847 (E_RNA) where: Base-Base interactions energy: -135.126 where: short stacking energy: -66.624 Base-Backbone interact. energy: -0.287 local terms energy: -82.260998 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -16.047 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: 251 Temperature: 1.000000 Total energy: -221.101616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.101616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.101616 (E_RNA) where: Base-Base interactions energy: -140.241 where: short stacking energy: -75.302 Base-Backbone interact. energy: -0.098 local terms energy: -80.762383 where: bonds (distance) C4'-P energy: -15.691 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -19.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -251.873589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.873589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.873589 (E_RNA) where: Base-Base interactions energy: -172.565 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.403 local terms energy: -78.905574 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.394 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -197.813573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.813573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.813573 (E_RNA) where: Base-Base interactions energy: -135.598 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.265 local terms energy: -61.950246 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -13.074 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -182.875780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.875780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.875780 (E_RNA) where: Base-Base interactions energy: -117.773 where: short stacking energy: -51.165 Base-Backbone interact. energy: 0.186 local terms energy: -65.288393 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -179.925868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.925868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.925868 (E_RNA) where: Base-Base interactions energy: -114.415 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.563 local terms energy: -64.947828 where: bonds (distance) C4'-P energy: -12.656 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -6.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -174.526329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.526329 (E_RNA) where: Base-Base interactions energy: -106.545 where: short stacking energy: -46.911 Base-Backbone interact. energy: -0.399 local terms energy: -67.582140 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -12.724 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: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -88.598614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.598614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.598614 (E_RNA) where: Base-Base interactions energy: -36.407 where: short stacking energy: -35.606 Base-Backbone interact. energy: -0.096 local terms energy: -52.095359 where: bonds (distance) C4'-P energy: -10.702 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -2.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -83.010322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.010322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.010322 (E_RNA) where: Base-Base interactions energy: -30.214 where: short stacking energy: -18.974 Base-Backbone interact. energy: -0.492 local terms energy: -52.304243 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: 3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -232.787036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.787036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.787036 (E_RNA) where: Base-Base interactions energy: -143.030 where: short stacking energy: -76.582 Base-Backbone interact. energy: -0.513 local terms energy: -89.243652 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -19.585 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -206.644779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.644779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.644779 (E_RNA) where: Base-Base interactions energy: -126.953 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.247 local terms energy: -79.445374 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -254.079679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.079679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.079679 (E_RNA) where: Base-Base interactions energy: -171.256 where: short stacking energy: -72.109 Base-Backbone interact. energy: -0.510 local terms energy: -82.313788 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -17.612 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -213.107110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.107110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.107110 (E_RNA) where: Base-Base interactions energy: -135.617 where: short stacking energy: -56.788 Base-Backbone interact. energy: -0.599 local terms energy: -76.891443 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -14.722 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -206.358692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.358692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.358692 (E_RNA) where: Base-Base interactions energy: -129.840 where: short stacking energy: -63.356 Base-Backbone interact. energy: -1.207 local terms energy: -75.311264 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -13.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -203.925821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.925821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.925821 (E_RNA) where: Base-Base interactions energy: -125.659 where: short stacking energy: -57.364 Base-Backbone interact. energy: -0.132 local terms energy: -78.134730 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -15.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -195.722326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.722326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.722326 (E_RNA) where: Base-Base interactions energy: -118.142 where: short stacking energy: -55.246 Base-Backbone interact. energy: -0.396 local terms energy: -77.184121 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -14.297 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: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -187.441535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.441535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.441535 (E_RNA) where: Base-Base interactions energy: -115.435 where: short stacking energy: -61.564 Base-Backbone interact. energy: -0.059 local terms energy: -71.947959 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -106.576042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.576042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.576042 (E_RNA) where: Base-Base interactions energy: -46.785 where: short stacking energy: -20.977 Base-Backbone interact. energy: -0.319 local terms energy: -59.471856 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -82.466019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.466019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.466019 (E_RNA) where: Base-Base interactions energy: -27.495 where: short stacking energy: -26.551 Base-Backbone interact. energy: 0.421 local terms energy: -55.391598 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -2.137 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -6.217 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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -231.355045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.355045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.355045 (E_RNA) where: Base-Base interactions energy: -143.596 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.025 local terms energy: -87.734348 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -19.232 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -259.350756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.350756 (E_RNA) where: Base-Base interactions energy: -173.325 where: short stacking energy: -69.517 Base-Backbone interact. energy: -0.487 local terms energy: -85.538326 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -21.548 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -206.208596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.208596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.208596 (E_RNA) where: Base-Base interactions energy: -136.595 where: short stacking energy: -67.487 Base-Backbone interact. energy: 0.007 local terms energy: -69.620216 where: bonds (distance) C4'-P energy: -7.200 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -200.623946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.623946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.623946 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.110 local terms energy: -74.962111 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -177.662726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.662726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.662726 (E_RNA) where: Base-Base interactions energy: -105.121 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.119 local terms energy: -72.423316 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -8.778 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -180.726549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.726549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.726549 (E_RNA) where: Base-Base interactions energy: -112.576 where: short stacking energy: -66.236 Base-Backbone interact. energy: -0.027 local terms energy: -68.123110 where: bonds (distance) C4'-P energy: -7.664 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -14.810 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -185.720635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.720635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.720635 (E_RNA) where: Base-Base interactions energy: -113.161 where: short stacking energy: -53.596 Base-Backbone interact. energy: -0.114 local terms energy: -72.446108 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -11.069 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: 8 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -195.054266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.054266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.054266 (E_RNA) where: Base-Base interactions energy: -130.766 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.003 local terms energy: -64.285065 where: bonds (distance) C4'-P energy: -9.042 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -16.642 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -93.997021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.997021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.997021 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -27.375 Base-Backbone interact. energy: -0.212 local terms energy: -58.301988 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: 2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -111.892712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.892712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.892712 (E_RNA) where: Base-Base interactions energy: -60.406 where: short stacking energy: -29.531 Base-Backbone interact. energy: -0.140 local terms energy: -51.346643 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -3.290 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: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -267.438218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.438218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438218 (E_RNA) where: Base-Base interactions energy: -176.593 where: short stacking energy: -73.956 Base-Backbone interact. energy: -0.812 local terms energy: -90.032788 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -13.330 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -224.609757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.609757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.609757 (E_RNA) where: Base-Base interactions energy: -137.938 where: short stacking energy: -73.502 Base-Backbone interact. energy: -1.385 local terms energy: -85.285969 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -20.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -225.697755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.697755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.697755 (E_RNA) where: Base-Base interactions energy: -143.084 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.012 local terms energy: -82.601669 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -24.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -207.646697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.646697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.646697 (E_RNA) where: Base-Base interactions energy: -123.952 where: short stacking energy: -61.760 Base-Backbone interact. energy: -0.099 local terms energy: -83.595678 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -223.612704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.612704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612704 (E_RNA) where: Base-Base interactions energy: -150.355 where: short stacking energy: -70.374 Base-Backbone interact. energy: -0.647 local terms energy: -72.610428 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -17.995 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -179.759435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.759435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.759435 (E_RNA) where: Base-Base interactions energy: -109.081 where: short stacking energy: -55.316 Base-Backbone interact. energy: 0.247 local terms energy: -70.925519 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -189.017910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.017910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.017910 (E_RNA) where: Base-Base interactions energy: -111.384 where: short stacking energy: -49.796 Base-Backbone interact. energy: -1.045 local terms energy: -76.589732 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -11.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -161.390099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.390099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.390099 (E_RNA) where: Base-Base interactions energy: -91.487 where: short stacking energy: -46.353 Base-Backbone interact. energy: -0.412 local terms energy: -69.490677 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -9.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -98.336332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.336332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.336332 (E_RNA) where: Base-Base interactions energy: -38.949 where: short stacking energy: -36.195 Base-Backbone interact. energy: -0.273 local terms energy: -59.114622 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -5.137 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: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -83.085110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.085110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.085110 (E_RNA) where: Base-Base interactions energy: -40.720 where: short stacking energy: -22.960 Base-Backbone interact. energy: 1.517 local terms energy: -43.882615 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: 3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -271.051548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.051548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.051548 (E_RNA) where: Base-Base interactions energy: -183.968 where: short stacking energy: -79.653 Base-Backbone interact. energy: 0.160 local terms energy: -87.244258 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -220.175018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.175018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.175018 (E_RNA) where: Base-Base interactions energy: -136.333 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.186 local terms energy: -83.655748 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -223.455023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.455023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.455023 (E_RNA) where: Base-Base interactions energy: -142.055 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.715 local terms energy: -80.684928 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -14.252 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -218.147660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.147660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.147660 (E_RNA) where: Base-Base interactions energy: -131.875 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.003 local terms energy: -86.269711 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -214.888124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.888124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.888124 (E_RNA) where: Base-Base interactions energy: -145.357 where: short stacking energy: -67.404 Base-Backbone interact. energy: -0.521 local terms energy: -69.010374 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -15.105 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -191.288791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.288791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.288791 (E_RNA) where: Base-Base interactions energy: -116.941 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.379 local terms energy: -73.968045 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -12.811 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: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -182.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848717 (E_RNA) where: Base-Base interactions energy: -114.591 where: short stacking energy: -46.056 Base-Backbone interact. energy: -0.308 local terms energy: -67.950090 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: -11.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -182.617326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.617326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.617326 (E_RNA) where: Base-Base interactions energy: -113.341 where: short stacking energy: -48.210 Base-Backbone interact. energy: -0.028 local terms energy: -69.248298 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -10.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -91.888450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.888450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.888450 (E_RNA) where: Base-Base interactions energy: -32.783 where: short stacking energy: -29.117 Base-Backbone interact. energy: -0.221 local terms energy: -58.884053 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -93.179406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.179406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.179406 (E_RNA) where: Base-Base interactions energy: -42.211 where: short stacking energy: -33.626 Base-Backbone interact. energy: -0.158 local terms energy: -50.809948 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: 1.033 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -263.252722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.252722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.252722 (E_RNA) where: Base-Base interactions energy: -172.488 where: short stacking energy: -80.628 Base-Backbone interact. energy: -0.540 local terms energy: -90.224371 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -234.581307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.581307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.581307 (E_RNA) where: Base-Base interactions energy: -138.185 where: short stacking energy: -75.034 Base-Backbone interact. energy: -2.052 local terms energy: -94.343497 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -214.663701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.663701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.663701 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -68.960 Base-Backbone interact. energy: -0.306 local terms energy: -80.056913 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -214.560392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.560392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.560392 (E_RNA) where: Base-Base interactions energy: -138.761 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.080 local terms energy: -75.719679 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -194.651613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.651613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.651613 (E_RNA) where: Base-Base interactions energy: -119.151 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.222 local terms energy: -75.278658 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -13.585 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: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -209.337643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.337643 (E_RNA) where: Base-Base interactions energy: -124.540 where: short stacking energy: -67.229 Base-Backbone interact. energy: -0.581 local terms energy: -84.216412 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -178.108141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.108141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.108141 (E_RNA) where: Base-Base interactions energy: -111.705 where: short stacking energy: -47.029 Base-Backbone interact. energy: 0.535 local terms energy: -66.938816 where: bonds (distance) C4'-P energy: -12.345 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -170.349271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.349271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.349271 (E_RNA) where: Base-Base interactions energy: -102.550 where: short stacking energy: -54.914 Base-Backbone interact. energy: -0.012 local terms energy: -67.786645 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -10.057 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: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -95.977838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.977838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.977838 (E_RNA) where: Base-Base interactions energy: -32.356 where: short stacking energy: -28.960 Base-Backbone interact. energy: -0.047 local terms energy: -63.574870 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -8.502 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: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -90.450600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.450600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.450600 (E_RNA) where: Base-Base interactions energy: -34.374 where: short stacking energy: -17.923 Base-Backbone interact. energy: -0.243 local terms energy: -55.832940 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: 0.257 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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -265.246378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.246378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.246378 (E_RNA) where: Base-Base interactions energy: -179.303 where: short stacking energy: -69.199 Base-Backbone interact. energy: -0.568 local terms energy: -85.375317 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -233.817818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.817818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.817818 (E_RNA) where: Base-Base interactions energy: -150.117 where: short stacking energy: -64.417 Base-Backbone interact. energy: -1.703 local terms energy: -81.997963 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -16.236 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -206.902251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.902251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.902251 (E_RNA) where: Base-Base interactions energy: -123.424 where: short stacking energy: -58.669 Base-Backbone interact. energy: -0.662 local terms energy: -82.816000 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -199.561193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.561193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.561193 (E_RNA) where: Base-Base interactions energy: -124.559 where: short stacking energy: -66.111 Base-Backbone interact. energy: -0.500 local terms energy: -74.502456 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -17.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -188.287959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.287959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.287959 (E_RNA) where: Base-Base interactions energy: -111.064 where: short stacking energy: -56.879 Base-Backbone interact. energy: -0.316 local terms energy: -76.908091 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -202.626615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.626615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.626615 (E_RNA) where: Base-Base interactions energy: -127.189 where: short stacking energy: -59.359 Base-Backbone interact. energy: -0.636 local terms energy: -74.801887 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -15.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -186.921283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.921283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.921283 (E_RNA) where: Base-Base interactions energy: -126.460 where: short stacking energy: -51.413 Base-Backbone interact. energy: -0.501 local terms energy: -59.960192 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -164.967762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.967762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.967762 (E_RNA) where: Base-Base interactions energy: -107.517 where: short stacking energy: -47.978 Base-Backbone interact. energy: -0.403 local terms energy: -57.048200 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -99.819256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.819256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.819256 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -27.027 Base-Backbone interact. energy: 0.617 local terms energy: -57.802971 where: bonds (distance) C4'-P energy: -18.630 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: 0.422 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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -78.653168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.653168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.653168 (E_RNA) where: Base-Base interactions energy: -36.314 where: short stacking energy: -31.461 Base-Backbone interact. energy: -0.295 local terms energy: -42.044030 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -273.596836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.596836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.596836 (E_RNA) where: Base-Base interactions energy: -184.731 where: short stacking energy: -67.529 Base-Backbone interact. energy: -1.456 local terms energy: -87.410697 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -15.105 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -230.581191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.581191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.581191 (E_RNA) where: Base-Base interactions energy: -144.868 where: short stacking energy: -74.299 Base-Backbone interact. energy: -1.111 local terms energy: -84.601400 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -217.665461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.665461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.665461 (E_RNA) where: Base-Base interactions energy: -143.179 where: short stacking energy: -77.495 Base-Backbone interact. energy: -0.122 local terms energy: -74.364876 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -11.152 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -17.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -204.196371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.196371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.196371 (E_RNA) where: Base-Base interactions energy: -122.850 where: short stacking energy: -65.464 Base-Backbone interact. energy: -0.039 local terms energy: -81.307901 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -201.834042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.834042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834042 (E_RNA) where: Base-Base interactions energy: -124.946 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.358 local terms energy: -76.530039 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -188.398248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.398248 (E_RNA) where: Base-Base interactions energy: -122.014 where: short stacking energy: -55.215 Base-Backbone interact. energy: -0.495 local terms energy: -65.889846 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -10.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -199.091440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.091440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.091440 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -56.762 Base-Backbone interact. energy: 0.147 local terms energy: -80.399386 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -172.899526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.899526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.899526 (E_RNA) where: Base-Base interactions energy: -99.153 where: short stacking energy: -49.594 Base-Backbone interact. energy: -0.071 local terms energy: -73.675646 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -87.263289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.263289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.263289 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.102 local terms energy: -51.415113 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -94.360285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.360285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.360285 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -34.054 Base-Backbone interact. energy: -0.357 local terms energy: -57.099152 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -275.257867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.257867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.257867 (E_RNA) where: Base-Base interactions energy: -184.775 where: short stacking energy: -81.065 Base-Backbone interact. energy: -0.489 local terms energy: -89.993754 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -222.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.869540 (E_RNA) where: Base-Base interactions energy: -142.439 where: short stacking energy: -70.666 Base-Backbone interact. energy: -0.589 local terms energy: -79.841752 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -212.672510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.672510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.672510 (E_RNA) where: Base-Base interactions energy: -132.506 where: short stacking energy: -63.524 Base-Backbone interact. energy: -0.286 local terms energy: -79.880684 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -208.849710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.849710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.849710 (E_RNA) where: Base-Base interactions energy: -120.656 where: short stacking energy: -62.852 Base-Backbone interact. energy: 0.777 local terms energy: -88.970884 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -20.894 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -205.947324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.947324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.947324 (E_RNA) where: Base-Base interactions energy: -124.410 where: short stacking energy: -56.949 Base-Backbone interact. energy: -0.118 local terms energy: -81.419633 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -201.208516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.208516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.208516 (E_RNA) where: Base-Base interactions energy: -135.487 where: short stacking energy: -51.846 Base-Backbone interact. energy: -0.337 local terms energy: -65.384694 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -11.398 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -11.240 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -181.954031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.954031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.954031 (E_RNA) where: Base-Base interactions energy: -110.933 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.760 local terms energy: -70.260814 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.138 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -159.570948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.570948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.570948 (E_RNA) where: Base-Base interactions energy: -102.564 where: short stacking energy: -44.932 Base-Backbone interact. energy: -0.077 local terms energy: -56.929851 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -85.183998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.183998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.183998 (E_RNA) where: Base-Base interactions energy: -20.738 where: short stacking energy: -19.816 Base-Backbone interact. energy: -0.169 local terms energy: -64.276828 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: 2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -99.285369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.285369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.285369 (E_RNA) where: Base-Base interactions energy: -52.430 where: short stacking energy: -21.324 Base-Backbone interact. energy: 1.859 local terms energy: -48.715153 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -10.412 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -272.920744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.920744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.920744 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.803 local terms energy: -87.585907 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -22.027 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -225.900511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.900511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.900511 (E_RNA) where: Base-Base interactions energy: -148.833 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.681 local terms energy: -76.386802 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -234.099204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.099204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.099204 (E_RNA) where: Base-Base interactions energy: -146.880 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.002 local terms energy: -87.217567 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -207.078308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.078308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.078308 (E_RNA) where: Base-Base interactions energy: -127.344 where: short stacking energy: -65.804 Base-Backbone interact. energy: -0.305 local terms energy: -79.428636 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -15.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -213.319036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.319036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.319036 (E_RNA) where: Base-Base interactions energy: -135.315 where: short stacking energy: -62.600 Base-Backbone interact. energy: -0.069 local terms energy: -77.934457 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -190.236654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.236654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.236654 (E_RNA) where: Base-Base interactions energy: -117.999 where: short stacking energy: -59.434 Base-Backbone interact. energy: 0.402 local terms energy: -72.638775 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -181.489322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.489322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.489322 (E_RNA) where: Base-Base interactions energy: -110.539 where: short stacking energy: -48.304 Base-Backbone interact. energy: -0.448 local terms energy: -70.502470 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -186.439430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.439430 (E_RNA) where: Base-Base interactions energy: -116.933 where: short stacking energy: -45.692 Base-Backbone interact. energy: 0.434 local terms energy: -69.940438 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -95.189844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.189844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.189844 (E_RNA) where: Base-Base interactions energy: -31.229 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.009 local terms energy: -63.952017 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -12.757 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -4.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -96.386341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.386341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.386341 (E_RNA) where: Base-Base interactions energy: -40.987 where: short stacking energy: -37.617 Base-Backbone interact. energy: -0.330 local terms energy: -55.069563 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -9.532 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -271.989184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.989184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.989184 (E_RNA) where: Base-Base interactions energy: -184.726 where: short stacking energy: -74.405 Base-Backbone interact. energy: 1.243 local terms energy: -88.506835 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -20.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -214.326734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326734 (E_RNA) where: Base-Base interactions energy: -142.624 where: short stacking energy: -61.999 Base-Backbone interact. energy: -1.603 local terms energy: -70.099927 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -17.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -220.713460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713460 (E_RNA) where: Base-Base interactions energy: -132.448 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.322 local terms energy: -87.943540 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -21.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -211.287493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.287493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.287493 (E_RNA) where: Base-Base interactions energy: -133.110 where: short stacking energy: -65.654 Base-Backbone interact. energy: -0.073 local terms energy: -78.105151 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -17.647 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -203.434453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.434453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.434453 (E_RNA) where: Base-Base interactions energy: -127.696 where: short stacking energy: -57.577 Base-Backbone interact. energy: 1.057 local terms energy: -76.795924 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -7.789 tors. eta vs tors. theta energy: -17.360 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -180.799925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.799925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.799925 (E_RNA) where: Base-Base interactions energy: -108.542 where: short stacking energy: -59.903 Base-Backbone interact. energy: -0.146 local terms energy: -72.112497 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -14.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -184.062622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.062622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.062622 (E_RNA) where: Base-Base interactions energy: -112.655 where: short stacking energy: -52.196 Base-Backbone interact. energy: -0.448 local terms energy: -70.959414 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -12.695 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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -181.910408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.910408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910408 (E_RNA) where: Base-Base interactions energy: -108.979 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.035 local terms energy: -72.896116 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -14.650 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: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -91.368942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.368942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.368942 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -31.085 Base-Backbone interact. energy: -0.276 local terms energy: -60.007098 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -0.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -113.474153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.474153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.474153 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -25.357 Base-Backbone interact. energy: -0.196 local terms energy: -62.829920 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -3.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -224.753442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.753442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.753442 (E_RNA) where: Base-Base interactions energy: -143.338 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.044 local terms energy: -81.371483 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -258.922627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.922627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.922627 (E_RNA) where: Base-Base interactions energy: -169.639 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.541 local terms energy: -88.742910 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -213.250160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.250160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.250160 (E_RNA) where: Base-Base interactions energy: -139.587 where: short stacking energy: -65.925 Base-Backbone interact. energy: -0.140 local terms energy: -73.523102 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -201.372144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.372144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.372144 (E_RNA) where: Base-Base interactions energy: -124.404 where: short stacking energy: -58.877 Base-Backbone interact. energy: -0.514 local terms energy: -76.453318 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -201.088058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088058 (E_RNA) where: Base-Base interactions energy: -120.759 where: short stacking energy: -58.971 Base-Backbone interact. energy: 0.893 local terms energy: -81.222062 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -210.605369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.605369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.605369 (E_RNA) where: Base-Base interactions energy: -133.019 where: short stacking energy: -64.061 Base-Backbone interact. energy: -1.412 local terms energy: -76.174372 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -186.623973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.623973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.623973 (E_RNA) where: Base-Base interactions energy: -120.224 where: short stacking energy: -49.181 Base-Backbone interact. energy: -0.015 local terms energy: -66.384948 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: 0.624 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -168.704057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.704057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.704057 (E_RNA) where: Base-Base interactions energy: -104.866 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.853 local terms energy: -62.984953 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.084 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: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -91.701726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.701726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.701726 (E_RNA) where: Base-Base interactions energy: -28.156 where: short stacking energy: -24.358 Base-Backbone interact. energy: -0.154 local terms energy: -63.392303 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -108.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.522054 (E_RNA) where: Base-Base interactions energy: -50.573 where: short stacking energy: -30.328 Base-Backbone interact. energy: -0.559 local terms energy: -57.389670 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -220.803793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.803793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.803793 (E_RNA) where: Base-Base interactions energy: -137.995 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.158 local terms energy: -82.650765 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -260.694554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.694554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.694554 (E_RNA) where: Base-Base interactions energy: -174.931 where: short stacking energy: -63.999 Base-Backbone interact. energy: 0.119 local terms energy: -85.882327 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -209.517540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.517540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.517540 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.310 local terms energy: -79.017000 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -200.664213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.664213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.664213 (E_RNA) where: Base-Base interactions energy: -112.552 where: short stacking energy: -52.987 Base-Backbone interact. energy: -1.388 local terms energy: -86.724792 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -16.794 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: 5, replica: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -206.748226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.748226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.748226 (E_RNA) where: Base-Base interactions energy: -124.067 where: short stacking energy: -57.913 Base-Backbone interact. energy: -0.381 local terms energy: -82.300072 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -195.044468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.044468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.044468 (E_RNA) where: Base-Base interactions energy: -123.595 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.003 local terms energy: -71.447441 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -180.028945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.028945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.028945 (E_RNA) where: Base-Base interactions energy: -102.963 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.373 local terms energy: -76.692782 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -153.420165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.420165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.420165 (E_RNA) where: Base-Base interactions energy: -88.264 where: short stacking energy: -41.946 Base-Backbone interact. energy: -0.388 local terms energy: -64.768627 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -4.680 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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -108.055291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.055291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.055291 (E_RNA) where: Base-Base interactions energy: -43.664 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.387 local terms energy: -64.004906 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -84.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.558300 (E_RNA) where: Base-Base interactions energy: -27.761 where: short stacking energy: -27.615 Base-Backbone interact. energy: 1.161 local terms energy: -57.957660 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -9.480 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -266.198434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.198434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198434 (E_RNA) where: Base-Base interactions energy: -180.322 where: short stacking energy: -74.193 Base-Backbone interact. energy: -0.633 local terms energy: -85.242830 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -22.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -218.627977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.627977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.627977 (E_RNA) where: Base-Base interactions energy: -135.433 where: short stacking energy: -74.823 Base-Backbone interact. energy: -0.251 local terms energy: -82.943835 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -18.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -218.393679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.393679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.393679 (E_RNA) where: Base-Base interactions energy: -141.825 where: short stacking energy: -68.179 Base-Backbone interact. energy: 0.225 local terms energy: -76.793428 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -211.301104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.301104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.301104 (E_RNA) where: Base-Base interactions energy: -125.223 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.161 local terms energy: -85.917365 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -192.467839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.467839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.467839 (E_RNA) where: Base-Base interactions energy: -124.535 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.359 local terms energy: -67.573679 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -11.147 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: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -194.843755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.843755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.843755 (E_RNA) where: Base-Base interactions energy: -128.036 where: short stacking energy: -55.294 Base-Backbone interact. energy: 0.152 local terms energy: -66.960068 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -10.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -170.083098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.083098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.083098 (E_RNA) where: Base-Base interactions energy: -108.528 where: short stacking energy: -56.713 Base-Backbone interact. energy: 0.641 local terms energy: -62.196280 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -178.752180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.752180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.752180 (E_RNA) where: Base-Base interactions energy: -115.017 where: short stacking energy: -57.486 Base-Backbone interact. energy: -0.002 local terms energy: -63.733070 where: bonds (distance) C4'-P energy: -13.270 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -16.166 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: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -89.827688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.827688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.827688 (E_RNA) where: Base-Base interactions energy: -30.011 where: short stacking energy: -31.111 Base-Backbone interact. energy: -0.141 local terms energy: -59.675957 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -143.397994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.397994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.397994 (E_RNA) where: Base-Base interactions energy: -80.407 where: short stacking energy: -38.049 Base-Backbone interact. energy: -0.266 local terms energy: -62.725188 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -7.059 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -269.488304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.488304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.488304 (E_RNA) where: Base-Base interactions energy: -181.702 where: short stacking energy: -64.915 Base-Backbone interact. energy: 0.782 local terms energy: -88.567809 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -232.735747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.735747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.735747 (E_RNA) where: Base-Base interactions energy: -148.128 where: short stacking energy: -85.574 Base-Backbone interact. energy: -0.012 local terms energy: -84.596343 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -212.008735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.008735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.008735 (E_RNA) where: Base-Base interactions energy: -126.557 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.176 local terms energy: -85.275580 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -15.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -208.958667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.958667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.958667 (E_RNA) where: Base-Base interactions energy: -128.167 where: short stacking energy: -72.611 Base-Backbone interact. energy: -0.038 local terms energy: -80.754247 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -198.909724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.909724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.909724 (E_RNA) where: Base-Base interactions energy: -122.167 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.291 local terms energy: -76.451208 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -173.326899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.326899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.326899 (E_RNA) where: Base-Base interactions energy: -108.298 where: short stacking energy: -52.058 Base-Backbone interact. energy: -0.235 local terms energy: -64.793257 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -10.272 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -193.832934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.832934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.832934 (E_RNA) where: Base-Base interactions energy: -130.048 where: short stacking energy: -60.943 Base-Backbone interact. energy: -0.247 local terms energy: -63.537707 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -193.571386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.571386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.571386 (E_RNA) where: Base-Base interactions energy: -119.750 where: short stacking energy: -52.853 Base-Backbone interact. energy: -0.838 local terms energy: -72.982417 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -93.922764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.922764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.922764 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -32.072 Base-Backbone interact. energy: 1.281 local terms energy: -58.570006 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -143.693507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.693507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.693507 (E_RNA) where: Base-Base interactions energy: -86.594 where: short stacking energy: -39.090 Base-Backbone interact. energy: -0.401 local terms energy: -56.699447 where: bonds (distance) C4'-P energy: -10.370 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -12.260 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -238.590355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.590355 (E_RNA) where: Base-Base interactions energy: -152.722 where: short stacking energy: -80.482 Base-Backbone interact. energy: 0.171 local terms energy: -86.038901 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -19.523 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -261.876969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.876969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.876969 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -58.450 Base-Backbone interact. energy: 0.842 local terms energy: -90.518044 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -222.262790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.262790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.262790 (E_RNA) where: Base-Base interactions energy: -137.382 where: short stacking energy: -63.450 Base-Backbone interact. energy: -0.648 local terms energy: -84.232445 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -202.917263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.917263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.917263 (E_RNA) where: Base-Base interactions energy: -127.883 where: short stacking energy: -62.308 Base-Backbone interact. energy: -1.352 local terms energy: -73.681621 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -17.564 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -193.069290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.069290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.069290 (E_RNA) where: Base-Base interactions energy: -116.536 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.060 local terms energy: -76.472950 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -16.913 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: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -183.104480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.104480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.104480 (E_RNA) where: Base-Base interactions energy: -107.993 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.385 local terms energy: -74.726962 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -189.661719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.661719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.661719 (E_RNA) where: Base-Base interactions energy: -114.102 where: short stacking energy: -58.651 Base-Backbone interact. energy: -2.970 local terms energy: -72.589685 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -186.048137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.048137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.048137 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -49.717 Base-Backbone interact. energy: -0.099 local terms energy: -65.997178 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -10.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -107.114207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.114207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.114207 (E_RNA) where: Base-Base interactions energy: -55.666 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.049 local terms energy: -51.399542 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: 1.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -89.946477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.946477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.946477 (E_RNA) where: Base-Base interactions energy: -32.442 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.880 local terms energy: -56.623936 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -223.547259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.547259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.547259 (E_RNA) where: Base-Base interactions energy: -145.506 where: short stacking energy: -64.518 Base-Backbone interact. energy: -0.177 local terms energy: -77.863666 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -267.777600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.777600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.777600 (E_RNA) where: Base-Base interactions energy: -184.247 where: short stacking energy: -70.826 Base-Backbone interact. energy: 1.899 local terms energy: -85.429580 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -213.625609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625609 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -59.210 Base-Backbone interact. energy: -0.881 local terms energy: -80.009249 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -11.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -209.246325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.246325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.246325 (E_RNA) where: Base-Base interactions energy: -125.247 where: short stacking energy: -63.913 Base-Backbone interact. energy: -0.281 local terms energy: -83.718954 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -213.596455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.596455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.596455 (E_RNA) where: Base-Base interactions energy: -130.484 where: short stacking energy: -66.011 Base-Backbone interact. energy: -1.174 local terms energy: -81.939114 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -196.715625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.715625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.715625 (E_RNA) where: Base-Base interactions energy: -128.448 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.049 local terms energy: -68.218572 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -199.283074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.283074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.283074 (E_RNA) where: Base-Base interactions energy: -129.101 where: short stacking energy: -56.767 Base-Backbone interact. energy: 0.227 local terms energy: -70.409129 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -14.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -181.380216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.380216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.380216 (E_RNA) where: Base-Base interactions energy: -112.304 where: short stacking energy: -51.853 Base-Backbone interact. energy: -0.043 local terms energy: -69.032810 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -8.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -88.177847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.177847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.177847 (E_RNA) where: Base-Base interactions energy: -36.568 where: short stacking energy: -29.179 Base-Backbone interact. energy: 0.255 local terms energy: -51.865104 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: 4.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -75.472230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.472230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.472230 (E_RNA) where: Base-Base interactions energy: -21.328 where: short stacking energy: -21.103 Base-Backbone interact. energy: -0.279 local terms energy: -53.865683 where: bonds (distance) C4'-P energy: -14.084 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -265.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.801306 (E_RNA) where: Base-Base interactions energy: -181.597 where: short stacking energy: -74.828 Base-Backbone interact. energy: 1.529 local terms energy: -85.733702 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -12.817 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -21.879 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: 268 Temperature: 0.950000 Total energy: -216.421161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.421161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.421161 (E_RNA) where: Base-Base interactions energy: -133.687 where: short stacking energy: -66.064 Base-Backbone interact. energy: -1.531 local terms energy: -81.202585 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -210.513633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.513633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.513633 (E_RNA) where: Base-Base interactions energy: -132.204 where: short stacking energy: -64.030 Base-Backbone interact. energy: -0.071 local terms energy: -78.238982 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -205.868936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.868936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.868936 (E_RNA) where: Base-Base interactions energy: -122.714 where: short stacking energy: -60.626 Base-Backbone interact. energy: 0.948 local terms energy: -84.102701 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -10.655 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -196.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.352434 (E_RNA) where: Base-Base interactions energy: -122.028 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.024 local terms energy: -74.299844 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -191.384917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.384917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.384917 (E_RNA) where: Base-Base interactions energy: -116.911 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.732 local terms energy: -73.742285 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -12.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -185.290357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.290357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.290357 (E_RNA) where: Base-Base interactions energy: -123.373 where: short stacking energy: -65.206 Base-Backbone interact. energy: -0.024 local terms energy: -61.892755 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -180.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.345952 (E_RNA) where: Base-Base interactions energy: -114.200 where: short stacking energy: -52.259 Base-Backbone interact. energy: -1.081 local terms energy: -65.065827 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -8.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -93.312239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.312239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.312239 (E_RNA) where: Base-Base interactions energy: -43.688 where: short stacking energy: -22.193 Base-Backbone interact. energy: -0.788 local terms energy: -48.836236 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: 5.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -81.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.514517 (E_RNA) where: Base-Base interactions energy: -33.381 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.907 local terms energy: -47.226743 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -13.154 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -269.409537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.409537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.409537 (E_RNA) where: Base-Base interactions energy: -181.286 where: short stacking energy: -67.593 Base-Backbone interact. energy: 0.062 local terms energy: -88.186329 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -211.956529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.956529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.956529 (E_RNA) where: Base-Base interactions energy: -127.667 where: short stacking energy: -58.894 Base-Backbone interact. energy: -0.211 local terms energy: -84.079225 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -16.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -198.568739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.568739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.568739 (E_RNA) where: Base-Base interactions energy: -125.466 where: short stacking energy: -52.056 Base-Backbone interact. energy: -0.355 local terms energy: -72.748391 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -10.711 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: 269 Temperature: 1.050000 Total energy: -206.674918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.674918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.674918 (E_RNA) where: Base-Base interactions energy: -129.474 where: short stacking energy: -58.147 Base-Backbone interact. energy: -0.047 local terms energy: -77.154334 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -16.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -220.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.471648 (E_RNA) where: Base-Base interactions energy: -142.844 where: short stacking energy: -69.468 Base-Backbone interact. energy: -0.080 local terms energy: -77.547184 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -19.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -208.176006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.176006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.176006 (E_RNA) where: Base-Base interactions energy: -132.057 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.335 local terms energy: -75.784169 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -179.956388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.956388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.956388 (E_RNA) where: Base-Base interactions energy: -111.203 where: short stacking energy: -47.300 Base-Backbone interact. energy: 0.343 local terms energy: -69.096580 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -166.481557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.481557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.481557 (E_RNA) where: Base-Base interactions energy: -109.142 where: short stacking energy: -52.095 Base-Backbone interact. energy: -0.736 local terms energy: -56.604290 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -10.047 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -115.828981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.828981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.828981 (E_RNA) where: Base-Base interactions energy: -63.691 where: short stacking energy: -36.511 Base-Backbone interact. energy: -0.361 local terms energy: -51.777323 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -6.768 flat angles P-C4'-P energy: -12.755 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -81.103933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.103933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.103933 (E_RNA) where: Base-Base interactions energy: -24.479 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.293 local terms energy: -56.331680 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: 4.958 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -269.126080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.126080 (E_RNA) where: Base-Base interactions energy: -177.060 where: short stacking energy: -71.938 Base-Backbone interact. energy: -0.480 local terms energy: -91.586023 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -21.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -209.353050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.353050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.353050 (E_RNA) where: Base-Base interactions energy: -133.052 where: short stacking energy: -57.130 Base-Backbone interact. energy: -0.594 local terms energy: -75.706396 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -211.951468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951468 (E_RNA) where: Base-Base interactions energy: -134.310 where: short stacking energy: -56.756 Base-Backbone interact. energy: -0.121 local terms energy: -77.520878 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -12.692 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -188.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.377595 (E_RNA) where: Base-Base interactions energy: -117.199 where: short stacking energy: -53.253 Base-Backbone interact. energy: 1.384 local terms energy: -72.562575 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -212.975756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.975756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.975756 (E_RNA) where: Base-Base interactions energy: -141.169 where: short stacking energy: -72.354 Base-Backbone interact. energy: -0.254 local terms energy: -71.552440 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -194.124254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.124254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.124254 (E_RNA) where: Base-Base interactions energy: -121.687 where: short stacking energy: -54.976 Base-Backbone interact. energy: -0.303 local terms energy: -72.134897 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -186.322183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.322183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.322183 (E_RNA) where: Base-Base interactions energy: -120.327 where: short stacking energy: -56.929 Base-Backbone interact. energy: -0.106 local terms energy: -65.888709 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -171.485178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.485178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.485178 (E_RNA) where: Base-Base interactions energy: -96.478 where: short stacking energy: -45.478 Base-Backbone interact. energy: -0.203 local terms energy: -74.804089 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -6.680 tors. eta vs tors. theta energy: -14.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -98.281095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.281095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.281095 (E_RNA) where: Base-Base interactions energy: -37.424 where: short stacking energy: -27.071 Base-Backbone interact. energy: -0.157 local terms energy: -60.700323 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -10.478 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -79.896983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.896983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.896983 (E_RNA) where: Base-Base interactions energy: -35.019 where: short stacking energy: -20.448 Base-Backbone interact. energy: -0.442 local terms energy: -44.435950 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: 4.042 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -263.213691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.213691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.213691 (E_RNA) where: Base-Base interactions energy: -179.827 where: short stacking energy: -75.843 Base-Backbone interact. energy: -0.804 local terms energy: -82.582720 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -224.455680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.455680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.455680 (E_RNA) where: Base-Base interactions energy: -149.502 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.367 local terms energy: -74.586976 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -220.039997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.039997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.039997 (E_RNA) where: Base-Base interactions energy: -138.559 where: short stacking energy: -71.409 Base-Backbone interact. energy: -1.105 local terms energy: -80.376196 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -224.103901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103901 (E_RNA) where: Base-Base interactions energy: -138.754 where: short stacking energy: -70.445 Base-Backbone interact. energy: -0.017 local terms energy: -85.333397 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -18.855 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: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -205.823976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.823976 (E_RNA) where: Base-Base interactions energy: -129.833 where: short stacking energy: -64.109 Base-Backbone interact. energy: -0.271 local terms energy: -75.719969 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -14.201 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: 271 Temperature: 1.150000 Total energy: -192.222454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.222454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.222454 (E_RNA) where: Base-Base interactions energy: -122.455 where: short stacking energy: -62.818 Base-Backbone interact. energy: -0.008 local terms energy: -69.759790 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -12.310 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -16.297 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: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -196.755082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.755082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.755082 (E_RNA) where: Base-Base interactions energy: -121.310 where: short stacking energy: -60.817 Base-Backbone interact. energy: -0.117 local terms energy: -75.327475 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -175.819213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.819213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.819213 (E_RNA) where: Base-Base interactions energy: -118.537 where: short stacking energy: -49.618 Base-Backbone interact. energy: -0.825 local terms energy: -56.457951 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -9.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -99.155425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.155425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.155425 (E_RNA) where: Base-Base interactions energy: -43.002 where: short stacking energy: -38.762 Base-Backbone interact. energy: 2.280 local terms energy: -58.433244 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.229 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -97.573999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.573999 (E_RNA) where: Base-Base interactions energy: -33.107 where: short stacking energy: -33.107 Base-Backbone interact. energy: -0.047 local terms energy: -64.419736 where: bonds (distance) C4'-P energy: -13.811 bonds (distance) P-C4' energy: -15.559 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -13.384 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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -271.930031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.930031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.930031 (E_RNA) where: Base-Base interactions energy: -176.261 where: short stacking energy: -73.096 Base-Backbone interact. energy: -1.248 local terms energy: -94.421246 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -218.101887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.101887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.101887 (E_RNA) where: Base-Base interactions energy: -136.163 where: short stacking energy: -68.350 Base-Backbone interact. energy: -0.285 local terms energy: -81.654320 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -232.912129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.912129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.912129 (E_RNA) where: Base-Base interactions energy: -154.504 where: short stacking energy: -73.675 Base-Backbone interact. energy: -0.093 local terms energy: -78.314997 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.180 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -217.243749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.243749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.243749 (E_RNA) where: Base-Base interactions energy: -135.279 where: short stacking energy: -67.809 Base-Backbone interact. energy: 0.599 local terms energy: -82.562948 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -199.450961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.450961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.450961 (E_RNA) where: Base-Base interactions energy: -122.054 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.389 local terms energy: -77.007707 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -198.604627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.604627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.604627 (E_RNA) where: Base-Base interactions energy: -122.965 where: short stacking energy: -61.828 Base-Backbone interact. energy: -0.426 local terms energy: -75.213612 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -208.971012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.971012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.971012 (E_RNA) where: Base-Base interactions energy: -145.732 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.054 local terms energy: -63.185085 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -13.655 flat angles P-C4'-P energy: -1.797 tors. eta vs tors. theta energy: -18.801 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: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -177.289352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.289352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.289352 (E_RNA) where: Base-Base interactions energy: -115.188 where: short stacking energy: -54.270 Base-Backbone interact. energy: -0.137 local terms energy: -61.963756 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -10.334 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -104.104380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.104380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.104380 (E_RNA) where: Base-Base interactions energy: -47.274 where: short stacking energy: -28.276 Base-Backbone interact. energy: -0.500 local terms energy: -56.330061 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -3.101 tors. eta vs tors. theta energy: 2.506 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: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -100.147517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.147517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.147517 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -22.526 Base-Backbone interact. energy: -0.525 local terms energy: -58.554233 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -1.310 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -272.610530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.610530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.610530 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -76.491 Base-Backbone interact. energy: -0.639 local terms energy: -89.768223 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -223.960455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960455 (E_RNA) where: Base-Base interactions energy: -139.559 where: short stacking energy: -60.223 Base-Backbone interact. energy: -1.450 local terms energy: -82.950981 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -14.484 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: 3, replica: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -207.061273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.061273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.061273 (E_RNA) where: Base-Base interactions energy: -119.483 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.001 local terms energy: -87.577216 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -211.138687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.138687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.138687 (E_RNA) where: Base-Base interactions energy: -130.732 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.316 local terms energy: -80.089964 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -216.648363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.648363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.648363 (E_RNA) where: Base-Base interactions energy: -127.764 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.083 local terms energy: -88.802132 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -192.956476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.956476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.956476 (E_RNA) where: Base-Base interactions energy: -127.457 where: short stacking energy: -58.510 Base-Backbone interact. energy: -0.296 local terms energy: -65.203647 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -177.812774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.812774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.812774 (E_RNA) where: Base-Base interactions energy: -113.232 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.684 local terms energy: -63.897457 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -11.262 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -178.335835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.335835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.335835 (E_RNA) where: Base-Base interactions energy: -109.120 where: short stacking energy: -53.250 Base-Backbone interact. energy: -1.243 local terms energy: -67.972526 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -107.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.981270 (E_RNA) where: Base-Base interactions energy: -50.486 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.968 local terms energy: -56.527665 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -89.007485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.007485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.007485 (E_RNA) where: Base-Base interactions energy: -26.864 where: short stacking energy: -23.748 Base-Backbone interact. energy: -0.283 local terms energy: -61.860784 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -265.791167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.791167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.791167 (E_RNA) where: Base-Base interactions energy: -180.627 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.875 local terms energy: -84.289470 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -21.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -221.549236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.549236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.549236 (E_RNA) where: Base-Base interactions energy: -141.680 where: short stacking energy: -67.479 Base-Backbone interact. energy: -0.871 local terms energy: -78.998702 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -221.055999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.055999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.055999 (E_RNA) where: Base-Base interactions energy: -142.492 where: short stacking energy: -69.919 Base-Backbone interact. energy: -0.073 local terms energy: -78.491430 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -207.356421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.356421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.356421 (E_RNA) where: Base-Base interactions energy: -131.161 where: short stacking energy: -66.626 Base-Backbone interact. energy: -0.534 local terms energy: -75.661993 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -16.133 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -201.210022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.210022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.210022 (E_RNA) where: Base-Base interactions energy: -126.637 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.665 local terms energy: -73.908599 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -14.237 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: 274 Temperature: 1.150000 Total energy: -195.060111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.060111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.060111 (E_RNA) where: Base-Base interactions energy: -125.886 where: short stacking energy: -59.947 Base-Backbone interact. energy: -0.210 local terms energy: -68.964171 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -14.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -196.255988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.255988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.255988 (E_RNA) where: Base-Base interactions energy: -120.256 where: short stacking energy: -55.527 Base-Backbone interact. energy: -0.016 local terms energy: -75.984076 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -172.757736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.757736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.757736 (E_RNA) where: Base-Base interactions energy: -110.266 where: short stacking energy: -51.264 Base-Backbone interact. energy: -0.243 local terms energy: -62.248831 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -93.710807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.710807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.710807 (E_RNA) where: Base-Base interactions energy: -32.112 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.612 local terms energy: -60.987319 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -91.334469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.334469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.334469 (E_RNA) where: Base-Base interactions energy: -28.264 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.051 local terms energy: -63.019894 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -4.389 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: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -264.164102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.164102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.164102 (E_RNA) where: Base-Base interactions energy: -175.287 where: short stacking energy: -76.073 Base-Backbone interact. energy: -1.091 local terms energy: -87.785855 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -17.068 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -224.296694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.296694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.296694 (E_RNA) where: Base-Base interactions energy: -140.351 where: short stacking energy: -60.277 Base-Backbone interact. energy: -0.078 local terms energy: -83.867578 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -16.391 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -208.881549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.881549 (E_RNA) where: Base-Base interactions energy: -124.054 where: short stacking energy: -68.562 Base-Backbone interact. energy: -0.099 local terms energy: -84.727787 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -11.633 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -22.453 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: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -211.148351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.148351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.148351 (E_RNA) where: Base-Base interactions energy: -125.889 where: short stacking energy: -65.237 Base-Backbone interact. energy: -0.056 local terms energy: -85.203385 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -214.326986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326986 (E_RNA) where: Base-Base interactions energy: -134.413 where: short stacking energy: -63.698 Base-Backbone interact. energy: -0.008 local terms energy: -79.905872 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -13.068 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -21.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -194.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.988443 (E_RNA) where: Base-Base interactions energy: -128.539 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.061 local terms energy: -66.388633 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -184.502116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.502116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.502116 (E_RNA) where: Base-Base interactions energy: -107.665 where: short stacking energy: -57.025 Base-Backbone interact. energy: -0.413 local terms energy: -76.424493 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -15.394 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: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -180.093719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.093719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.093719 (E_RNA) where: Base-Base interactions energy: -106.409 where: short stacking energy: -51.509 Base-Backbone interact. energy: -0.376 local terms energy: -73.309485 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -88.730533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.730533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.730533 (E_RNA) where: Base-Base interactions energy: -37.009 where: short stacking energy: -21.945 Base-Backbone interact. energy: 0.516 local terms energy: -52.236893 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: 1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -97.559538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.559538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.559538 (E_RNA) where: Base-Base interactions energy: -43.134 where: short stacking energy: -29.402 Base-Backbone interact. energy: -0.241 local terms energy: -54.184133 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -263.421250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.421250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.421250 (E_RNA) where: Base-Base interactions energy: -175.534 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.586 local terms energy: -87.301476 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -20.656 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: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -217.600749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.600749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.600749 (E_RNA) where: Base-Base interactions energy: -131.754 where: short stacking energy: -65.444 Base-Backbone interact. energy: -0.183 local terms energy: -85.663223 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -14.355 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: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -203.011610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011610 (E_RNA) where: Base-Base interactions energy: -124.076 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.005 local terms energy: -78.931274 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -205.855437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.855437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.855437 (E_RNA) where: Base-Base interactions energy: -122.263 where: short stacking energy: -56.445 Base-Backbone interact. energy: -0.302 local terms energy: -83.290587 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -16.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -201.747929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.747929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.747929 (E_RNA) where: Base-Base interactions energy: -119.187 where: short stacking energy: -59.627 Base-Backbone interact. energy: -0.621 local terms energy: -81.939723 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -199.420680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.420680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.420680 (E_RNA) where: Base-Base interactions energy: -125.950 where: short stacking energy: -59.851 Base-Backbone interact. energy: -0.443 local terms energy: -73.027699 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -180.024100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.024100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.024100 (E_RNA) where: Base-Base interactions energy: -114.885 where: short stacking energy: -52.302 Base-Backbone interact. energy: -0.828 local terms energy: -64.310410 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -11.375 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -174.391881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.391881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.391881 (E_RNA) where: Base-Base interactions energy: -100.637 where: short stacking energy: -51.148 Base-Backbone interact. energy: -0.478 local terms energy: -73.276552 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -99.580025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580025 (E_RNA) where: Base-Base interactions energy: -40.140 where: short stacking energy: -15.808 Base-Backbone interact. energy: -0.486 local terms energy: -58.954387 where: bonds (distance) C4'-P energy: -12.001 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -100.431624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.431624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.431624 (E_RNA) where: Base-Base interactions energy: -51.096 where: short stacking energy: -30.702 Base-Backbone interact. energy: -0.096 local terms energy: -49.239405 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -4.445 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -268.953964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.953964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.953964 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.672 local terms energy: -89.669732 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -22.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -218.232781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.232781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.232781 (E_RNA) where: Base-Base interactions energy: -134.458 where: short stacking energy: -64.758 Base-Backbone interact. energy: 1.174 local terms energy: -84.949074 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -212.281744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.281744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.281744 (E_RNA) where: Base-Base interactions energy: -130.172 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.003 local terms energy: -82.106550 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -14.705 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -218.213035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.213035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.213035 (E_RNA) where: Base-Base interactions energy: -141.640 where: short stacking energy: -69.215 Base-Backbone interact. energy: 0.472 local terms energy: -77.044547 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -17.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -203.011972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.011972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.011972 (E_RNA) where: Base-Base interactions energy: -131.763 where: short stacking energy: -68.734 Base-Backbone interact. energy: 0.651 local terms energy: -71.900340 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -14.708 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: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -192.402739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.402739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.402739 (E_RNA) where: Base-Base interactions energy: -120.330 where: short stacking energy: -67.323 Base-Backbone interact. energy: 0.476 local terms energy: -72.548604 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -192.787443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.787443 (E_RNA) where: Base-Base interactions energy: -117.998 where: short stacking energy: -51.724 Base-Backbone interact. energy: -0.149 local terms energy: -74.640949 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -12.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -165.107776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.107776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.107776 (E_RNA) where: Base-Base interactions energy: -107.306 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.083 local terms energy: -57.719002 where: bonds (distance) C4'-P energy: -10.245 bonds (distance) P-C4' energy: -10.543 flat angles C4'-P-C4' energy: -12.399 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -97.603734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.603734 (E_RNA) where: Base-Base interactions energy: -36.773 where: short stacking energy: -29.825 Base-Backbone interact. energy: -0.156 local terms energy: -60.674524 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -2.238 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -86.514074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.514074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.514074 (E_RNA) where: Base-Base interactions energy: -32.804 where: short stacking energy: -32.181 Base-Backbone interact. energy: -0.238 local terms energy: -53.471619 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -10.384 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -2.511 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: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -258.112836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.112836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.112836 (E_RNA) where: Base-Base interactions energy: -171.163 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.764 local terms energy: -86.186253 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -213.876737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.876737 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -66.054 Base-Backbone interact. energy: -0.036 local terms energy: -77.558916 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -13.487 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: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -208.424311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424311 (E_RNA) where: Base-Base interactions energy: -125.073 where: short stacking energy: -63.470 Base-Backbone interact. energy: -0.004 local terms energy: -83.347356 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -17.731 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -206.975582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.975582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.975582 (E_RNA) where: Base-Base interactions energy: -127.590 where: short stacking energy: -65.380 Base-Backbone interact. energy: 0.419 local terms energy: -79.803704 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -16.075 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: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -205.922524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.922524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.922524 (E_RNA) where: Base-Base interactions energy: -124.427 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.088 local terms energy: -81.407688 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -205.884718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.884718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.884718 (E_RNA) where: Base-Base interactions energy: -131.321 where: short stacking energy: -71.839 Base-Backbone interact. energy: -0.695 local terms energy: -73.868389 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -200.872967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.872967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.872967 (E_RNA) where: Base-Base interactions energy: -122.253 where: short stacking energy: -62.420 Base-Backbone interact. energy: 0.921 local terms energy: -79.541427 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -181.232525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.232525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.232525 (E_RNA) where: Base-Base interactions energy: -120.438 where: short stacking energy: -53.839 Base-Backbone interact. energy: -0.038 local terms energy: -60.756574 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -9.201 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -7.123 tors. eta vs tors. theta energy: -12.617 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -100.258543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.258543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.258543 (E_RNA) where: Base-Base interactions energy: -42.178 where: short stacking energy: -33.890 Base-Backbone interact. energy: 2.796 local terms energy: -60.876513 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -84.789573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.789573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.789573 (E_RNA) where: Base-Base interactions energy: -31.603 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.327 local terms energy: -52.859472 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -269.469929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.469929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.469929 (E_RNA) where: Base-Base interactions energy: -183.419 where: short stacking energy: -72.085 Base-Backbone interact. energy: -1.012 local terms energy: -85.038812 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -225.223835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.223835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.223835 (E_RNA) where: Base-Base interactions energy: -148.093 where: short stacking energy: -68.911 Base-Backbone interact. energy: 1.050 local terms energy: -78.181256 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -15.886 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -215.528952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.528952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.528952 (E_RNA) where: Base-Base interactions energy: -130.717 where: short stacking energy: -71.288 Base-Backbone interact. energy: -0.040 local terms energy: -84.771406 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -18.752 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -218.014613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.014613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.014613 (E_RNA) where: Base-Base interactions energy: -132.286 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.883 local terms energy: -84.845679 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -209.831097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.831097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.831097 (E_RNA) where: Base-Base interactions energy: -131.880 where: short stacking energy: -59.191 Base-Backbone interact. energy: -0.676 local terms energy: -77.275382 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -193.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.037576 (E_RNA) where: Base-Base interactions energy: -120.573 where: short stacking energy: -56.422 Base-Backbone interact. energy: -1.123 local terms energy: -71.341617 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -180.573265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.573265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.573265 (E_RNA) where: Base-Base interactions energy: -114.304 where: short stacking energy: -56.196 Base-Backbone interact. energy: -0.048 local terms energy: -66.221615 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -7.882 tors. eta vs tors. theta energy: -11.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -144.722448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.722448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.722448 (E_RNA) where: Base-Base interactions energy: -90.428 where: short stacking energy: -37.118 Base-Backbone interact. energy: 0.377 local terms energy: -54.671647 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: 1.722 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -88.249225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.249225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.249225 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.103 local terms energy: -54.413116 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -5.991 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: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -90.905843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.905843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.905843 (E_RNA) where: Base-Base interactions energy: -33.434 where: short stacking energy: -33.434 Base-Backbone interact. energy: -0.101 local terms energy: -57.371534 where: bonds (distance) C4'-P energy: -9.712 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -272.694464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.694464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.694464 (E_RNA) where: Base-Base interactions energy: -191.596 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.555 local terms energy: -80.543678 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -20.599 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -230.902852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.902852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.902852 (E_RNA) where: Base-Base interactions energy: -148.019 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.054 local terms energy: -82.829985 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -225.842155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.842155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.842155 (E_RNA) where: Base-Base interactions energy: -140.542 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.272 local terms energy: -85.028205 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -203.568055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568055 (E_RNA) where: Base-Base interactions energy: -123.990 where: short stacking energy: -58.798 Base-Backbone interact. energy: -0.038 local terms energy: -79.540539 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -196.590877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.590877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.590877 (E_RNA) where: Base-Base interactions energy: -133.132 where: short stacking energy: -55.847 Base-Backbone interact. energy: 0.324 local terms energy: -63.782242 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: -14.162 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -202.794891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.794891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.794891 (E_RNA) where: Base-Base interactions energy: -128.038 where: short stacking energy: -61.649 Base-Backbone interact. energy: -0.090 local terms energy: -74.666416 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -14.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -179.043284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.043284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.043284 (E_RNA) where: Base-Base interactions energy: -109.471 where: short stacking energy: -45.451 Base-Backbone interact. energy: -0.755 local terms energy: -68.817942 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -13.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -106.851666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.851666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.851666 (E_RNA) where: Base-Base interactions energy: -46.299 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.214 local terms energy: -60.339125 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -5.290 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -92.784333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.784333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.784333 (E_RNA) where: Base-Base interactions energy: -49.862 where: short stacking energy: -19.037 Base-Backbone interact. energy: -0.279 local terms energy: -42.643247 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -3.982 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: 3.607 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -78.458560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.458560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.458560 (E_RNA) where: Base-Base interactions energy: -24.081 where: short stacking energy: -24.081 Base-Backbone interact. energy: -0.176 local terms energy: -54.201368 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -10.111 flat angles C4'-P-C4' energy: -9.888 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -262.460858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.460858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.460858 (E_RNA) where: Base-Base interactions energy: -193.232 where: short stacking energy: -70.713 Base-Backbone interact. energy: -0.579 local terms energy: -68.649235 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -12.620 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -16.988 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: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -237.479366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.479366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.479366 (E_RNA) where: Base-Base interactions energy: -145.611 where: short stacking energy: -80.574 Base-Backbone interact. energy: -0.135 local terms energy: -91.733563 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -24.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -227.519558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.519558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.519558 (E_RNA) where: Base-Base interactions energy: -144.755 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.052 local terms energy: -82.713137 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -11.404 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: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -207.118355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.118355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.118355 (E_RNA) where: Base-Base interactions energy: -132.958 where: short stacking energy: -62.533 Base-Backbone interact. energy: 0.065 local terms energy: -74.225182 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -12.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -189.041084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.041084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.041084 (E_RNA) where: Base-Base interactions energy: -117.939 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.660 local terms energy: -70.442327 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -185.523226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.523226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.523226 (E_RNA) where: Base-Base interactions energy: -108.349 where: short stacking energy: -43.740 Base-Backbone interact. energy: -0.116 local terms energy: -77.058012 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -201.512364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.512364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.512364 (E_RNA) where: Base-Base interactions energy: -126.666 where: short stacking energy: -58.353 Base-Backbone interact. energy: -0.276 local terms energy: -74.570742 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -16.051 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: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -96.166506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.166506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.166506 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -35.337 Base-Backbone interact. energy: -0.066 local terms energy: -59.171307 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -5.618 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -100.147190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.147190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.147190 (E_RNA) where: Base-Base interactions energy: -41.160 where: short stacking energy: -39.053 Base-Backbone interact. energy: -0.081 local terms energy: -58.906245 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -104.382136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.382136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.382136 (E_RNA) where: Base-Base interactions energy: -53.219 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.490 local terms energy: -50.672726 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: 0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -271.094059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.094059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.094059 (E_RNA) where: Base-Base interactions energy: -182.713 where: short stacking energy: -82.194 Base-Backbone interact. energy: -1.323 local terms energy: -87.057639 where: bonds (distance) C4'-P energy: -15.760 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -22.523 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: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -220.547944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.547944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.547944 (E_RNA) where: Base-Base interactions energy: -128.817 where: short stacking energy: -62.915 Base-Backbone interact. energy: -0.228 local terms energy: -91.503034 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -18.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -207.951888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.951888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.951888 (E_RNA) where: Base-Base interactions energy: -132.358 where: short stacking energy: -65.187 Base-Backbone interact. energy: -0.284 local terms energy: -75.309614 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -199.591611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.591611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.591611 (E_RNA) where: Base-Base interactions energy: -125.091 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.426 local terms energy: -74.074954 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -206.340738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.340738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.340738 (E_RNA) where: Base-Base interactions energy: -132.423 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.036 local terms energy: -73.881865 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -197.632131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.632131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.632131 (E_RNA) where: Base-Base interactions energy: -123.923 where: short stacking energy: -68.905 Base-Backbone interact. energy: 1.349 local terms energy: -75.057520 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -9.652 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -187.920006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.920006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.920006 (E_RNA) where: Base-Base interactions energy: -118.307 where: short stacking energy: -57.541 Base-Backbone interact. energy: -1.030 local terms energy: -68.582687 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -90.447435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.447435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.447435 (E_RNA) where: Base-Base interactions energy: -42.356 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.817 local terms energy: -47.274453 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -6.197 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: 3.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -112.943838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.943838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.943838 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -31.981 Base-Backbone interact. energy: 0.653 local terms energy: -60.112547 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -106.843510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.843510 (E_RNA) where: Base-Base interactions energy: -53.377 where: short stacking energy: -18.327 Base-Backbone interact. energy: 0.590 local terms energy: -54.056425 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -274.905542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.905542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.905542 (E_RNA) where: Base-Base interactions energy: -184.943 where: short stacking energy: -69.182 Base-Backbone interact. energy: -0.868 local terms energy: -89.094921 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -227.690982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690982 (E_RNA) where: Base-Base interactions energy: -137.167 where: short stacking energy: -79.555 Base-Backbone interact. energy: -0.137 local terms energy: -90.387556 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -20.194 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -217.788484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.788484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.788484 (E_RNA) where: Base-Base interactions energy: -130.601 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.358 local terms energy: -86.828738 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -217.433300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.433300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433300 (E_RNA) where: Base-Base interactions energy: -135.028 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.340 local terms energy: -82.744882 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -193.002552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.002552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002552 (E_RNA) where: Base-Base interactions energy: -119.269 where: short stacking energy: -54.597 Base-Backbone interact. energy: -0.101 local terms energy: -73.631839 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -14.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -202.392099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.392099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.392099 (E_RNA) where: Base-Base interactions energy: -125.409 where: short stacking energy: -57.190 Base-Backbone interact. energy: -0.050 local terms energy: -76.933413 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -189.933209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.933209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.933209 (E_RNA) where: Base-Base interactions energy: -124.750 where: short stacking energy: -58.447 Base-Backbone interact. energy: 0.913 local terms energy: -66.095533 where: bonds (distance) C4'-P energy: -10.319 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -12.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -95.368978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.368978 (E_RNA) where: Base-Base interactions energy: -34.898 where: short stacking energy: -32.808 Base-Backbone interact. energy: 0.784 local terms energy: -61.254446 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -99.765970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.765970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765970 (E_RNA) where: Base-Base interactions energy: -42.942 where: short stacking energy: -26.906 Base-Backbone interact. energy: -0.250 local terms energy: -56.573932 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -10.022 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -80.690159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.690159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.690159 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -20.957 Base-Backbone interact. energy: -0.721 local terms energy: -46.232685 where: bonds (distance) C4'-P energy: -12.975 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: 0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -268.783430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.783430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.783430 (E_RNA) where: Base-Base interactions energy: -181.105 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.677 local terms energy: -87.000997 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -221.726721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.726721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.726721 (E_RNA) where: Base-Base interactions energy: -138.011 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.556 local terms energy: -83.160144 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -20.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -209.521959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.521959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.521959 (E_RNA) where: Base-Base interactions energy: -130.580 where: short stacking energy: -56.003 Base-Backbone interact. energy: -0.169 local terms energy: -78.773062 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -203.881328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.881328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.881328 (E_RNA) where: Base-Base interactions energy: -131.279 where: short stacking energy: -51.166 Base-Backbone interact. energy: -1.789 local terms energy: -70.812760 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -10.998 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -207.754645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.754645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.754645 (E_RNA) where: Base-Base interactions energy: -132.146 where: short stacking energy: -70.019 Base-Backbone interact. energy: -0.537 local terms energy: -75.071593 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -197.229534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.229534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.229534 (E_RNA) where: Base-Base interactions energy: -130.009 where: short stacking energy: -66.800 Base-Backbone interact. energy: 0.075 local terms energy: -67.296060 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -13.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -184.707569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.707569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.707569 (E_RNA) where: Base-Base interactions energy: -119.896 where: short stacking energy: -49.297 Base-Backbone interact. energy: -0.619 local terms energy: -64.192552 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -10.370 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -109.725110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.725110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.725110 (E_RNA) where: Base-Base interactions energy: -45.099 where: short stacking energy: -45.099 Base-Backbone interact. energy: 0.981 local terms energy: -65.606173 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -7.340 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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -99.677418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.677418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.677418 (E_RNA) where: Base-Base interactions energy: -41.254 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.880 local terms energy: -57.543928 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -92.300559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.300559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.300559 (E_RNA) where: Base-Base interactions energy: -32.602 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.367 local terms energy: -59.330752 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -272.194988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.194988 (E_RNA) where: Base-Base interactions energy: -188.453 where: short stacking energy: -74.126 Base-Backbone interact. energy: 0.416 local terms energy: -84.157376 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -18.649 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: 285 Temperature: 0.950000 Total energy: -208.648388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.648388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.648388 (E_RNA) where: Base-Base interactions energy: -128.227 where: short stacking energy: -62.659 Base-Backbone interact. energy: -0.236 local terms energy: -80.185082 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -14.340 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: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -218.058808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.058808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.058808 (E_RNA) where: Base-Base interactions energy: -139.368 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.343 local terms energy: -78.347502 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -17.838 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -208.878266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.878266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.878266 (E_RNA) where: Base-Base interactions energy: -138.143 where: short stacking energy: -62.436 Base-Backbone interact. energy: -0.085 local terms energy: -70.650566 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -17.060 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: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -220.146107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.146107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.146107 (E_RNA) where: Base-Base interactions energy: -135.006 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.027 local terms energy: -85.113253 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -18.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -192.974792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.974792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.974792 (E_RNA) where: Base-Base interactions energy: -118.576 where: short stacking energy: -47.100 Base-Backbone interact. energy: -0.177 local terms energy: -74.221575 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -11.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -173.848263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.848263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.848263 (E_RNA) where: Base-Base interactions energy: -106.017 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.513 local terms energy: -67.317892 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -168.118066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.118066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.118066 (E_RNA) where: Base-Base interactions energy: -99.636 where: short stacking energy: -38.095 Base-Backbone interact. energy: -1.279 local terms energy: -67.202576 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -112.731555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.731555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.731555 (E_RNA) where: Base-Base interactions energy: -48.302 where: short stacking energy: -47.653 Base-Backbone interact. energy: -0.033 local terms energy: -64.395787 where: bonds (distance) C4'-P energy: -8.943 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -11.383 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: 285 Temperature: 1.350000 Total energy: -84.799434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.799434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.799434 (E_RNA) where: Base-Base interactions energy: -27.170 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.071 local terms energy: -57.558588 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -7.615 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: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -263.086090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.086090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.086090 (E_RNA) where: Base-Base interactions energy: -180.014 where: short stacking energy: -80.275 Base-Backbone interact. energy: -0.558 local terms energy: -82.513753 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -218.305870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.305870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.305870 (E_RNA) where: Base-Base interactions energy: -131.700 where: short stacking energy: -61.850 Base-Backbone interact. energy: -0.168 local terms energy: -86.438085 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -16.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -211.966026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.966026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.966026 (E_RNA) where: Base-Base interactions energy: -131.977 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.658 local terms energy: -79.331941 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -12.870 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: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -209.864275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.864275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.864275 (E_RNA) where: Base-Base interactions energy: -135.161 where: short stacking energy: -63.025 Base-Backbone interact. energy: -1.344 local terms energy: -73.359146 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -14.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -200.020318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.020318 (E_RNA) where: Base-Base interactions energy: -123.963 where: short stacking energy: -57.675 Base-Backbone interact. energy: -0.233 local terms energy: -75.824730 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -200.730350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.730350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.730350 (E_RNA) where: Base-Base interactions energy: -123.977 where: short stacking energy: -58.794 Base-Backbone interact. energy: -0.025 local terms energy: -76.727976 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -15.107 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: 7, replica: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -189.225407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.225407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.225407 (E_RNA) where: Base-Base interactions energy: -116.734 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.654 local terms energy: -71.836969 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -194.388492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.388492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.388492 (E_RNA) where: Base-Base interactions energy: -120.310 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.560 local terms energy: -73.519139 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -15.683 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -15.673 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: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -93.161825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.161825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.161825 (E_RNA) where: Base-Base interactions energy: -32.649 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.108 local terms energy: -60.404517 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -5.822 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: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -85.301655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.301655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.301655 (E_RNA) where: Base-Base interactions energy: -29.339 where: short stacking energy: -21.207 Base-Backbone interact. energy: 0.724 local terms energy: -56.687463 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -1.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -264.410033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.410033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.410033 (E_RNA) where: Base-Base interactions energy: -177.334 where: short stacking energy: -75.569 Base-Backbone interact. energy: -0.553 local terms energy: -86.523666 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -214.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.737238 (E_RNA) where: Base-Base interactions energy: -129.373 where: short stacking energy: -72.990 Base-Backbone interact. energy: -0.860 local terms energy: -84.503894 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -202.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.054015 (E_RNA) where: Base-Base interactions energy: -130.112 where: short stacking energy: -55.059 Base-Backbone interact. energy: -0.191 local terms energy: -71.751435 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -11.855 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: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -209.931171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.931171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.931171 (E_RNA) where: Base-Base interactions energy: -134.176 where: short stacking energy: -64.420 Base-Backbone interact. energy: -0.383 local terms energy: -75.372469 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -21.392 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -200.779400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.779400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.779400 (E_RNA) where: Base-Base interactions energy: -126.706 where: short stacking energy: -57.941 Base-Backbone interact. energy: 0.696 local terms energy: -74.769525 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -183.870502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870502 (E_RNA) where: Base-Base interactions energy: -109.674 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.960 local terms energy: -73.236936 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -12.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -189.106178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106178 (E_RNA) where: Base-Base interactions energy: -129.536 where: short stacking energy: -53.292 Base-Backbone interact. energy: -0.205 local terms energy: -59.364782 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -12.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -194.108383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.108383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.108383 (E_RNA) where: Base-Base interactions energy: -116.243 where: short stacking energy: -53.453 Base-Backbone interact. energy: -0.394 local terms energy: -77.471459 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -12.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -83.745592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.745592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.745592 (E_RNA) where: Base-Base interactions energy: -25.204 where: short stacking energy: -21.026 Base-Backbone interact. energy: -0.068 local terms energy: -58.473611 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -86.807930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.807930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.807930 (E_RNA) where: Base-Base interactions energy: -42.684 where: short stacking energy: -36.746 Base-Backbone interact. energy: -0.157 local terms energy: -43.967453 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -278.388598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.388598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.388598 (E_RNA) where: Base-Base interactions energy: -183.604 where: short stacking energy: -80.579 Base-Backbone interact. energy: 0.229 local terms energy: -95.014144 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -210.776565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.776565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.776565 (E_RNA) where: Base-Base interactions energy: -136.066 where: short stacking energy: -68.083 Base-Backbone interact. energy: -0.688 local terms energy: -74.022237 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -13.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -209.492954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.492954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.492954 (E_RNA) where: Base-Base interactions energy: -124.687 where: short stacking energy: -58.339 Base-Backbone interact. energy: -0.385 local terms energy: -84.420817 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -15.466 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -202.453690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.453690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.453690 (E_RNA) where: Base-Base interactions energy: -131.968 where: short stacking energy: -64.193 Base-Backbone interact. energy: -0.221 local terms energy: -70.264746 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -191.378507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.378507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.378507 (E_RNA) where: Base-Base interactions energy: -123.904 where: short stacking energy: -55.886 Base-Backbone interact. energy: -0.192 local terms energy: -67.283017 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -13.507 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -12.393 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -202.234680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.234680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.234680 (E_RNA) where: Base-Base interactions energy: -122.640 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.696 local terms energy: -78.898031 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -181.167980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.167980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.167980 (E_RNA) where: Base-Base interactions energy: -113.718 where: short stacking energy: -54.801 Base-Backbone interact. energy: -1.117 local terms energy: -66.332337 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -12.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -184.522783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.522783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.522783 (E_RNA) where: Base-Base interactions energy: -127.660 where: short stacking energy: -52.717 Base-Backbone interact. energy: 0.638 local terms energy: -57.501195 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -9.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -99.915898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915898 (E_RNA) where: Base-Base interactions energy: -32.890 where: short stacking energy: -32.890 Base-Backbone interact. energy: -0.379 local terms energy: -66.646659 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -9.899 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -87.466922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.466922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.466922 (E_RNA) where: Base-Base interactions energy: -35.896 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.489 local terms energy: -51.081591 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -275.507790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.507790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.507790 (E_RNA) where: Base-Base interactions energy: -183.389 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.702 local terms energy: -91.417087 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -23.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -245.867944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.867944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.867944 (E_RNA) where: Base-Base interactions energy: -156.513 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.005 local terms energy: -89.349541 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -12.619 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -209.466287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.466287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.466287 (E_RNA) where: Base-Base interactions energy: -128.657 where: short stacking energy: -55.050 Base-Backbone interact. energy: -0.020 local terms energy: -80.788546 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -14.662 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: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -201.820756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.820756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.820756 (E_RNA) where: Base-Base interactions energy: -130.013 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.085 local terms energy: -71.722634 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -196.948715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.948715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.948715 (E_RNA) where: Base-Base interactions energy: -124.336 where: short stacking energy: -60.661 Base-Backbone interact. energy: -0.089 local terms energy: -72.523283 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -10.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -195.332953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.332953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.332953 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -54.606 Base-Backbone interact. energy: -1.000 local terms energy: -71.089829 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -195.523603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.523603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.523603 (E_RNA) where: Base-Base interactions energy: -117.216 where: short stacking energy: -66.328 Base-Backbone interact. energy: -0.396 local terms energy: -77.911931 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.048 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -18.794 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -187.427515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.427515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.427515 (E_RNA) where: Base-Base interactions energy: -124.081 where: short stacking energy: -57.501 Base-Backbone interact. energy: 0.064 local terms energy: -63.410733 where: bonds (distance) C4'-P energy: -8.470 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -95.876426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.876426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.876426 (E_RNA) where: Base-Base interactions energy: -46.596 where: short stacking energy: -33.606 Base-Backbone interact. energy: -0.707 local terms energy: -48.573475 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -9.737 flat angles P-C4'-P energy: -7.225 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: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -96.102693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.102693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.102693 (E_RNA) where: Base-Base interactions energy: -43.716 where: short stacking energy: -33.580 Base-Backbone interact. energy: -0.187 local terms energy: -52.200214 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -0.203 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -230.405037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.405037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.405037 (E_RNA) where: Base-Base interactions energy: -141.088 where: short stacking energy: -75.291 Base-Backbone interact. energy: -0.091 local terms energy: -89.226241 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -25.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -273.249703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.249703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.249703 (E_RNA) where: Base-Base interactions energy: -178.277 where: short stacking energy: -68.204 Base-Backbone interact. energy: -0.606 local terms energy: -94.366533 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -219.797321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.797321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.797321 (E_RNA) where: Base-Base interactions energy: -143.041 where: short stacking energy: -79.029 Base-Backbone interact. energy: 1.462 local terms energy: -78.218013 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -19.252 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: 290 Temperature: 1.050000 Total energy: -201.745154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.745154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.745154 (E_RNA) where: Base-Base interactions energy: -126.962 where: short stacking energy: -63.962 Base-Backbone interact. energy: -0.054 local terms energy: -74.729178 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -210.904282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.904282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.904282 (E_RNA) where: Base-Base interactions energy: -135.347 where: short stacking energy: -59.274 Base-Backbone interact. energy: -0.288 local terms energy: -75.269123 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -20.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -191.231556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.231556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.231556 (E_RNA) where: Base-Base interactions energy: -121.863 where: short stacking energy: -50.251 Base-Backbone interact. energy: -0.138 local terms energy: -69.230933 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -7.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -186.767387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.767387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.767387 (E_RNA) where: Base-Base interactions energy: -119.739 where: short stacking energy: -58.878 Base-Backbone interact. energy: -0.167 local terms energy: -66.860989 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -10.804 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -173.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.870840 (E_RNA) where: Base-Base interactions energy: -104.004 where: short stacking energy: -48.145 Base-Backbone interact. energy: -1.212 local terms energy: -68.653963 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -14.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -108.524844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.524844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524844 (E_RNA) where: Base-Base interactions energy: -51.429 where: short stacking energy: -34.614 Base-Backbone interact. energy: 0.647 local terms energy: -57.742691 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -2.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -84.851277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.851277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.851277 (E_RNA) where: Base-Base interactions energy: -23.566 where: short stacking energy: -15.825 Base-Backbone interact. energy: 1.277 local terms energy: -62.563024 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -233.374662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.374662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.374662 (E_RNA) where: Base-Base interactions energy: -153.632 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.654 local terms energy: -79.087932 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -23.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -223.089495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.089495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.089495 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -73.473 Base-Backbone interact. energy: -0.003 local terms energy: -86.202244 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -256.338138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.338138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.338138 (E_RNA) where: Base-Base interactions energy: -176.620 where: short stacking energy: -77.153 Base-Backbone interact. energy: -0.282 local terms energy: -79.436032 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -206.372819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.372819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.372819 (E_RNA) where: Base-Base interactions energy: -125.131 where: short stacking energy: -63.011 Base-Backbone interact. energy: -0.232 local terms energy: -81.009976 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -196.544325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.544325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.544325 (E_RNA) where: Base-Base interactions energy: -128.145 where: short stacking energy: -55.827 Base-Backbone interact. energy: -0.718 local terms energy: -67.682179 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -194.567550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.567550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.567550 (E_RNA) where: Base-Base interactions energy: -119.626 where: short stacking energy: -53.981 Base-Backbone interact. energy: -0.331 local terms energy: -74.610567 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -195.623992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.623992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.623992 (E_RNA) where: Base-Base interactions energy: -133.705 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.128 local terms energy: -61.790315 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -8.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -188.789583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.789583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.789583 (E_RNA) where: Base-Base interactions energy: -116.276 where: short stacking energy: -57.581 Base-Backbone interact. energy: -1.701 local terms energy: -70.812594 where: bonds (distance) C4'-P energy: -8.157 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -83.268832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.268832 (E_RNA) where: Base-Base interactions energy: -23.088 where: short stacking energy: -23.759 Base-Backbone interact. energy: 3.093 local terms energy: -63.274580 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -12.704 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -83.106471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.106471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.106471 (E_RNA) where: Base-Base interactions energy: -38.869 where: short stacking energy: -33.115 Base-Backbone interact. energy: 2.404 local terms energy: -46.641037 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -11.466 flat angles C4'-P-C4' energy: -10.652 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -229.380491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.380491 (E_RNA) where: Base-Base interactions energy: -146.569 where: short stacking energy: -68.905 Base-Backbone interact. energy: -0.174 local terms energy: -82.637484 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.027 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -230.341662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.341662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.341662 (E_RNA) where: Base-Base interactions energy: -145.292 where: short stacking energy: -69.398 Base-Backbone interact. energy: 0.532 local terms energy: -85.581466 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -251.572410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.572410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.572410 (E_RNA) where: Base-Base interactions energy: -163.199 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.603 local terms energy: -87.770433 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -22.025 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: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -201.566804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.566804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.566804 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -55.073 Base-Backbone interact. energy: -0.815 local terms energy: -77.880494 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -203.688660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.688660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.688660 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -67.013 Base-Backbone interact. energy: 1.028 local terms energy: -76.248486 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -15.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -202.388923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.388923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.388923 (E_RNA) where: Base-Base interactions energy: -130.623 where: short stacking energy: -56.009 Base-Backbone interact. energy: -0.308 local terms energy: -71.458655 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -11.658 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -20.253 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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -164.816632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.816632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.816632 (E_RNA) where: Base-Base interactions energy: -94.756 where: short stacking energy: -54.186 Base-Backbone interact. energy: -0.157 local terms energy: -69.904204 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -193.541129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.541129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.541129 (E_RNA) where: Base-Base interactions energy: -118.168 where: short stacking energy: -59.362 Base-Backbone interact. energy: -0.118 local terms energy: -75.254753 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -83.975100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.975100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.975100 (E_RNA) where: Base-Base interactions energy: -31.746 where: short stacking energy: -21.226 Base-Backbone interact. energy: -0.259 local terms energy: -51.970016 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -2.658 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: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -89.722930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.722930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.722930 (E_RNA) where: Base-Base interactions energy: -26.398 where: short stacking energy: -26.106 Base-Backbone interact. energy: 0.605 local terms energy: -63.929993 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -239.365482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.365482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.365482 (E_RNA) where: Base-Base interactions energy: -146.661 where: short stacking energy: -76.838 Base-Backbone interact. energy: -0.221 local terms energy: -92.483212 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -22.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -275.182313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.182313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.182313 (E_RNA) where: Base-Base interactions energy: -183.984 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.629 local terms energy: -90.568873 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -21.935 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -212.817545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.817545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.817545 (E_RNA) where: Base-Base interactions energy: -134.612 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.095 local terms energy: -78.110264 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -16.224 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: 293 Temperature: 1.050000 Total energy: -211.155611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.155611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.155611 (E_RNA) where: Base-Base interactions energy: -133.287 where: short stacking energy: -64.600 Base-Backbone interact. energy: -0.114 local terms energy: -77.754967 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -199.521492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.521492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.521492 (E_RNA) where: Base-Base interactions energy: -128.389 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.027 local terms energy: -71.105290 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -185.361978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.361978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.361978 (E_RNA) where: Base-Base interactions energy: -103.286 where: short stacking energy: -52.098 Base-Backbone interact. energy: -1.679 local terms energy: -80.396794 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -192.358832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.358832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.358832 (E_RNA) where: Base-Base interactions energy: -119.652 where: short stacking energy: -60.189 Base-Backbone interact. energy: -1.271 local terms energy: -71.435823 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -14.653 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: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -178.890519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.890519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.890519 (E_RNA) where: Base-Base interactions energy: -109.137 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.364 local terms energy: -69.389620 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -91.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.761649 (E_RNA) where: Base-Base interactions energy: -43.301 where: short stacking energy: -33.101 Base-Backbone interact. energy: 0.003 local terms energy: -48.463270 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -10.292 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -3.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -94.939933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.939933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.939933 (E_RNA) where: Base-Base interactions energy: -27.504 where: short stacking energy: -25.279 Base-Backbone interact. energy: -0.199 local terms energy: -67.236556 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -272.444688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.444688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.444688 (E_RNA) where: Base-Base interactions energy: -184.927 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.041 local terms energy: -87.476822 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -231.071798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.071798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.071798 (E_RNA) where: Base-Base interactions energy: -147.266 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.699 local terms energy: -83.107222 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -220.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.461483 (E_RNA) where: Base-Base interactions energy: -133.526 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.010 local terms energy: -86.925915 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -19.169 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: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -209.346111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.346111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.346111 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -56.430 Base-Backbone interact. energy: -0.088 local terms energy: -78.054022 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -5.095 tors. eta vs tors. theta energy: -17.796 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: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -187.302351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.302351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.302351 (E_RNA) where: Base-Base interactions energy: -111.856 where: short stacking energy: -50.201 Base-Backbone interact. energy: -0.324 local terms energy: -75.122817 where: bonds (distance) C4'-P energy: -11.788 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -207.937588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.937588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.937588 (E_RNA) where: Base-Base interactions energy: -129.642 where: short stacking energy: -60.711 Base-Backbone interact. energy: 0.008 local terms energy: -78.304331 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -11.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -196.228059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.228059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.228059 (E_RNA) where: Base-Base interactions energy: -125.977 where: short stacking energy: -68.788 Base-Backbone interact. energy: -0.164 local terms energy: -70.086355 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -10.576 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -19.019 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: 294 Temperature: 1.250000 Total energy: -190.555179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.555179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.555179 (E_RNA) where: Base-Base interactions energy: -118.157 where: short stacking energy: -45.767 Base-Backbone interact. energy: -1.966 local terms energy: -70.432641 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -90.247142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.247142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.247142 (E_RNA) where: Base-Base interactions energy: -38.868 where: short stacking energy: -28.978 Base-Backbone interact. energy: -0.167 local terms energy: -51.212695 where: bonds (distance) C4'-P energy: -8.828 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -107.589929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.589929 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -29.286 Base-Backbone interact. energy: -0.502 local terms energy: -64.969226 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -268.442809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.442809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.442809 (E_RNA) where: Base-Base interactions energy: -177.903 where: short stacking energy: -78.408 Base-Backbone interact. energy: -0.749 local terms energy: -89.791300 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -22.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -220.295273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.295273 (E_RNA) where: Base-Base interactions energy: -139.750 where: short stacking energy: -71.404 Base-Backbone interact. energy: -0.295 local terms energy: -80.250531 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -18.596 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: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -215.449510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.449510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.449510 (E_RNA) where: Base-Base interactions energy: -134.293 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.246 local terms energy: -80.910491 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -20.050 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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -206.251080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.251080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.251080 (E_RNA) where: Base-Base interactions energy: -128.071 where: short stacking energy: -63.656 Base-Backbone interact. energy: -0.502 local terms energy: -77.677803 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -206.648828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.648828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.648828 (E_RNA) where: Base-Base interactions energy: -125.345 where: short stacking energy: -61.748 Base-Backbone interact. energy: -0.076 local terms energy: -81.227696 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -200.224843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.224843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.224843 (E_RNA) where: Base-Base interactions energy: -126.102 where: short stacking energy: -56.302 Base-Backbone interact. energy: -0.003 local terms energy: -74.119817 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -10.720 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -16.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -199.946386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.946386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.946386 (E_RNA) where: Base-Base interactions energy: -124.487 where: short stacking energy: -61.640 Base-Backbone interact. energy: -0.223 local terms energy: -75.237016 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -184.271653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.271653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.271653 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.089 local terms energy: -74.803389 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -7.953 tors. eta vs tors. theta energy: -13.379 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: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -89.838003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.838003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.838003 (E_RNA) where: Base-Base interactions energy: -26.557 where: short stacking energy: -26.557 Base-Backbone interact. energy: 1.546 local terms energy: -64.827074 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -5.951 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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -83.355232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.355232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.355232 (E_RNA) where: Base-Base interactions energy: -30.229 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.143 local terms energy: -52.983230 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -273.564421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.564421 (E_RNA) where: Base-Base interactions energy: -184.321 where: short stacking energy: -77.487 Base-Backbone interact. energy: -0.587 local terms energy: -88.656425 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -21.947 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -213.107184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.107184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.107184 (E_RNA) where: Base-Base interactions energy: -133.704 where: short stacking energy: -72.622 Base-Backbone interact. energy: -1.346 local terms energy: -78.056568 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -16.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -213.067870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.067870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.067870 (E_RNA) where: Base-Base interactions energy: -133.727 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.150 local terms energy: -79.191389 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -211.040131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.040131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.040131 (E_RNA) where: Base-Base interactions energy: -131.547 where: short stacking energy: -67.524 Base-Backbone interact. energy: 1.649 local terms energy: -81.142740 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -195.931560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.931560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.931560 (E_RNA) where: Base-Base interactions energy: -121.645 where: short stacking energy: -61.070 Base-Backbone interact. energy: -0.428 local terms energy: -73.858444 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -9.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -190.184767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.184767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.184767 (E_RNA) where: Base-Base interactions energy: -122.108 where: short stacking energy: -55.688 Base-Backbone interact. energy: -0.876 local terms energy: -67.200904 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -190.402506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.402506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.402506 (E_RNA) where: Base-Base interactions energy: -127.065 where: short stacking energy: -48.160 Base-Backbone interact. energy: -0.356 local terms energy: -62.981948 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -7.920 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: 296 Temperature: 1.250000 Total energy: -184.046074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.046074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.046074 (E_RNA) where: Base-Base interactions energy: -112.024 where: short stacking energy: -54.641 Base-Backbone interact. energy: -0.294 local terms energy: -71.727606 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -14.879 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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -92.230849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.230849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.230849 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -31.799 Base-Backbone interact. energy: -0.098 local terms energy: -56.566984 where: bonds (distance) C4'-P energy: -13.194 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -86.783210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.783210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.783210 (E_RNA) where: Base-Base interactions energy: -31.169 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.192 local terms energy: -55.421837 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -267.759034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.759034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.759034 (E_RNA) where: Base-Base interactions energy: -180.053 where: short stacking energy: -67.609 Base-Backbone interact. energy: -0.586 local terms energy: -87.119751 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -225.411235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.411235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411235 (E_RNA) where: Base-Base interactions energy: -144.621 where: short stacking energy: -76.368 Base-Backbone interact. energy: -0.096 local terms energy: -80.694261 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -16.968 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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -219.015433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.015433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.015433 (E_RNA) where: Base-Base interactions energy: -134.535 where: short stacking energy: -66.037 Base-Backbone interact. energy: 0.149 local terms energy: -84.629987 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -209.610809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.610809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.610809 (E_RNA) where: Base-Base interactions energy: -137.478 where: short stacking energy: -68.072 Base-Backbone interact. energy: -0.287 local terms energy: -71.845007 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -191.357082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.357082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.357082 (E_RNA) where: Base-Base interactions energy: -114.636 where: short stacking energy: -46.412 Base-Backbone interact. energy: 0.276 local terms energy: -76.996525 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -182.661096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.661096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.661096 (E_RNA) where: Base-Base interactions energy: -119.391 where: short stacking energy: -54.700 Base-Backbone interact. energy: -0.178 local terms energy: -63.092414 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -5.817 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: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -199.873977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.873977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.873977 (E_RNA) where: Base-Base interactions energy: -117.033 where: short stacking energy: -57.238 Base-Backbone interact. energy: 0.475 local terms energy: -83.315665 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -198.364824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.364824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.364824 (E_RNA) where: Base-Base interactions energy: -114.879 where: short stacking energy: -57.086 Base-Backbone interact. energy: -0.155 local terms energy: -83.331232 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -16.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -112.995973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.995973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.995973 (E_RNA) where: Base-Base interactions energy: -45.224 where: short stacking energy: -37.778 Base-Backbone interact. energy: -0.198 local terms energy: -67.574075 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -97.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.751649 (E_RNA) where: Base-Base interactions energy: -31.358 where: short stacking energy: -29.601 Base-Backbone interact. energy: 1.178 local terms energy: -67.572042 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -14.988 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: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -268.504871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.504871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.504871 (E_RNA) where: Base-Base interactions energy: -175.993 where: short stacking energy: -68.842 Base-Backbone interact. energy: -0.977 local terms energy: -91.535217 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -16.540 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -216.147485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.147485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.147485 (E_RNA) where: Base-Base interactions energy: -133.519 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.108 local terms energy: -82.520544 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -230.054557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.054557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.054557 (E_RNA) where: Base-Base interactions energy: -140.867 where: short stacking energy: -65.343 Base-Backbone interact. energy: -0.754 local terms energy: -88.433333 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -21.411 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: 298 Temperature: 1.050000 Total energy: -205.197834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.197834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.197834 (E_RNA) where: Base-Base interactions energy: -127.326 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.007 local terms energy: -77.865087 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -189.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.621786 (E_RNA) where: Base-Base interactions energy: -120.008 where: short stacking energy: -60.736 Base-Backbone interact. energy: -0.111 local terms energy: -69.502451 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -13.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -206.857298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.857298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.857298 (E_RNA) where: Base-Base interactions energy: -137.532 where: short stacking energy: -61.259 Base-Backbone interact. energy: -1.294 local terms energy: -68.031454 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -12.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -190.321970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.321970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.321970 (E_RNA) where: Base-Base interactions energy: -112.226 where: short stacking energy: -50.832 Base-Backbone interact. energy: -0.402 local terms energy: -77.693841 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -17.074 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -190.238890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.238890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.238890 (E_RNA) where: Base-Base interactions energy: -120.805 where: short stacking energy: -50.273 Base-Backbone interact. energy: -0.037 local terms energy: -69.396528 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -87.999862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.999862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.999862 (E_RNA) where: Base-Base interactions energy: -34.838 where: short stacking energy: -32.792 Base-Backbone interact. energy: -0.185 local terms energy: -52.977168 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -11.098 flat angles P-C4'-P energy: -9.430 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: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -92.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.796367 (E_RNA) where: Base-Base interactions energy: -39.150 where: short stacking energy: -27.790 Base-Backbone interact. energy: -0.984 local terms energy: -52.662220 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -265.126739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.126739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.126739 (E_RNA) where: Base-Base interactions energy: -179.316 where: short stacking energy: -77.072 Base-Backbone interact. energy: -0.394 local terms energy: -85.416878 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -231.591169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.591169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.591169 (E_RNA) where: Base-Base interactions energy: -149.143 where: short stacking energy: -72.311 Base-Backbone interact. energy: -0.515 local terms energy: -81.933201 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -18.804 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: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -206.767169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.767169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.767169 (E_RNA) where: Base-Base interactions energy: -123.110 where: short stacking energy: -69.466 Base-Backbone interact. energy: -0.575 local terms energy: -83.082454 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -214.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.786717 (E_RNA) where: Base-Base interactions energy: -126.477 where: short stacking energy: -66.923 Base-Backbone interact. energy: -1.027 local terms energy: -87.283081 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -189.653681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.653681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.653681 (E_RNA) where: Base-Base interactions energy: -123.579 where: short stacking energy: -55.532 Base-Backbone interact. energy: -0.285 local terms energy: -65.790052 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -11.690 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: 299 Temperature: 1.150000 Total energy: -195.470332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.470332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.470332 (E_RNA) where: Base-Base interactions energy: -123.603 where: short stacking energy: -65.458 Base-Backbone interact. energy: 0.355 local terms energy: -72.223132 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -17.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -188.171218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171218 (E_RNA) where: Base-Base interactions energy: -113.249 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.646 local terms energy: -74.276524 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -190.328307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.328307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.328307 (E_RNA) where: Base-Base interactions energy: -122.512 where: short stacking energy: -60.845 Base-Backbone interact. energy: -0.024 local terms energy: -67.792505 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -7.704 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -97.956130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.956130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.956130 (E_RNA) where: Base-Base interactions energy: -45.180 where: short stacking energy: -35.774 Base-Backbone interact. energy: 0.058 local terms energy: -52.833648 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: 1.809 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -107.631926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.631926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.631926 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -45.606 Base-Backbone interact. energy: -0.241 local terms energy: -61.785440 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -15.784 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -9.645 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: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -274.545591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.545591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.545591 (E_RNA) where: Base-Base interactions energy: -183.560 where: short stacking energy: -80.154 Base-Backbone interact. energy: 0.449 local terms energy: -91.434613 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -227.832223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.832223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.832223 (E_RNA) where: Base-Base interactions energy: -144.047 where: short stacking energy: -69.979 Base-Backbone interact. energy: -0.711 local terms energy: -83.073529 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -208.138596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.138596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.138596 (E_RNA) where: Base-Base interactions energy: -119.453 where: short stacking energy: -63.387 Base-Backbone interact. energy: -0.356 local terms energy: -88.329391 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -21.661 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -211.897414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.897414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.897414 (E_RNA) where: Base-Base interactions energy: -137.669 where: short stacking energy: -72.846 Base-Backbone interact. energy: 0.717 local terms energy: -74.945359 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -17.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -199.527103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.527103 (E_RNA) where: Base-Base interactions energy: -123.303 where: short stacking energy: -62.787 Base-Backbone interact. energy: -0.647 local terms energy: -75.576729 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -186.559631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.559631 (E_RNA) where: Base-Base interactions energy: -116.912 where: short stacking energy: -60.147 Base-Backbone interact. energy: -0.020 local terms energy: -69.627859 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -195.184473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.184473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.184473 (E_RNA) where: Base-Base interactions energy: -120.645 where: short stacking energy: -52.952 Base-Backbone interact. energy: -0.319 local terms energy: -74.220712 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -176.643704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.643704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.643704 (E_RNA) where: Base-Base interactions energy: -109.894 where: short stacking energy: -48.769 Base-Backbone interact. energy: -1.187 local terms energy: -65.562906 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -89.522290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.522290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.522290 (E_RNA) where: Base-Base interactions energy: -32.481 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.027 local terms energy: -57.014778 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -96.317570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.317570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.317570 (E_RNA) where: Base-Base interactions energy: -42.269 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.448 local terms energy: -53.600986 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -269.452691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.452691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452691 (E_RNA) where: Base-Base interactions energy: -184.567 where: short stacking energy: -79.078 Base-Backbone interact. energy: -1.094 local terms energy: -83.791954 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -18.103 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: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -225.614960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.614960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.614960 (E_RNA) where: Base-Base interactions energy: -134.866 where: short stacking energy: -69.915 Base-Backbone interact. energy: -0.494 local terms energy: -90.255447 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -206.748365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.748365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.748365 (E_RNA) where: Base-Base interactions energy: -134.911 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.748 local terms energy: -71.089549 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -202.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.303514 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -62.094 Base-Backbone interact. energy: -0.626 local terms energy: -76.740095 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -16.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -188.525174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.525174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.525174 (E_RNA) where: Base-Base interactions energy: -106.088 where: short stacking energy: -55.905 Base-Backbone interact. energy: 0.133 local terms energy: -82.569999 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -194.995225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.995225 (E_RNA) where: Base-Base interactions energy: -117.735 where: short stacking energy: -57.700 Base-Backbone interact. energy: -0.196 local terms energy: -77.063399 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -16.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -199.449683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.449683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.449683 (E_RNA) where: Base-Base interactions energy: -133.901 where: short stacking energy: -68.239 Base-Backbone interact. energy: -0.190 local terms energy: -65.358270 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -11.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -189.421600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.421600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.421600 (E_RNA) where: Base-Base interactions energy: -112.538 where: short stacking energy: -52.345 Base-Backbone interact. energy: -0.171 local terms energy: -76.712838 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -79.503347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.503347 (E_RNA) where: Base-Base interactions energy: -28.381 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.105 local terms energy: -51.017992 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -4.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -92.366124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.366124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.366124 (E_RNA) where: Base-Base interactions energy: -35.030 where: short stacking energy: -22.766 Base-Backbone interact. energy: -0.363 local terms energy: -56.972637 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -265.980349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.980349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.980349 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.211 local terms energy: -89.357971 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -219.898029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.898029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.898029 (E_RNA) where: Base-Base interactions energy: -135.372 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.393 local terms energy: -84.133347 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -19.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -210.234643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.234643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.234643 (E_RNA) where: Base-Base interactions energy: -126.245 where: short stacking energy: -63.655 Base-Backbone interact. energy: -0.462 local terms energy: -83.528392 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -16.026 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: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -212.060024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.060024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.060024 (E_RNA) where: Base-Base interactions energy: -136.032 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.589 local terms energy: -75.438876 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -18.264 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: 302 Temperature: 1.100000 Total energy: -218.011130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.011130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.011130 (E_RNA) where: Base-Base interactions energy: -134.238 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.042 local terms energy: -83.730990 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -20.086 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: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -185.959817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.959817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.959817 (E_RNA) where: Base-Base interactions energy: -110.945 where: short stacking energy: -50.472 Base-Backbone interact. energy: -0.142 local terms energy: -74.872373 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -8.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -175.910213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.910213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.910213 (E_RNA) where: Base-Base interactions energy: -110.391 where: short stacking energy: -51.865 Base-Backbone interact. energy: -0.738 local terms energy: -64.781494 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -188.094297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.094297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.094297 (E_RNA) where: Base-Base interactions energy: -134.870 where: short stacking energy: -54.263 Base-Backbone interact. energy: -0.040 local terms energy: -53.184034 where: bonds (distance) C4'-P energy: -10.023 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -108.477180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.477180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.477180 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -40.090 Base-Backbone interact. energy: -0.073 local terms energy: -66.627429 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -8.680 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: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -81.734338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.734338 (E_RNA) where: Base-Base interactions energy: -30.734 where: short stacking energy: -30.734 Base-Backbone interact. energy: -0.186 local terms energy: -50.813733 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -13.637 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -269.263833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.263833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.263833 (E_RNA) where: Base-Base interactions energy: -182.774 where: short stacking energy: -70.840 Base-Backbone interact. energy: -0.911 local terms energy: -85.578841 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -230.173210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.173210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.173210 (E_RNA) where: Base-Base interactions energy: -155.058 where: short stacking energy: -65.605 Base-Backbone interact. energy: -0.189 local terms energy: -74.926169 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -220.710285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.710285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.710285 (E_RNA) where: Base-Base interactions energy: -140.970 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.110 local terms energy: -79.629839 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -197.683354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.683354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.683354 (E_RNA) where: Base-Base interactions energy: -128.438 where: short stacking energy: -58.485 Base-Backbone interact. energy: 3.083 local terms energy: -72.327931 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -12.247 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: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -200.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.471163 (E_RNA) where: Base-Base interactions energy: -130.599 where: short stacking energy: -59.364 Base-Backbone interact. energy: 1.057 local terms energy: -70.929134 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -10.745 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -180.859876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.859876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.859876 (E_RNA) where: Base-Base interactions energy: -112.379 where: short stacking energy: -45.382 Base-Backbone interact. energy: -0.050 local terms energy: -68.430399 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -195.987388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.987388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.987388 (E_RNA) where: Base-Base interactions energy: -119.729 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.048 local terms energy: -76.209906 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -176.621247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.621247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.621247 (E_RNA) where: Base-Base interactions energy: -107.213 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.688 local terms energy: -68.719926 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -13.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -92.391133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.391133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.391133 (E_RNA) where: Base-Base interactions energy: -38.719 where: short stacking energy: -18.080 Base-Backbone interact. energy: 0.132 local terms energy: -53.803416 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -83.163484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.163484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.163484 (E_RNA) where: Base-Base interactions energy: -27.741 where: short stacking energy: -20.219 Base-Backbone interact. energy: -0.194 local terms energy: -55.228255 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -268.821166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.821166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.821166 (E_RNA) where: Base-Base interactions energy: -186.476 where: short stacking energy: -70.466 Base-Backbone interact. energy: 0.264 local terms energy: -82.609697 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -220.136782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.136782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.136782 (E_RNA) where: Base-Base interactions energy: -133.135 where: short stacking energy: -75.053 Base-Backbone interact. energy: -0.090 local terms energy: -86.912536 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -24.930 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -217.553891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.553891 (E_RNA) where: Base-Base interactions energy: -129.205 where: short stacking energy: -65.723 Base-Backbone interact. energy: -0.473 local terms energy: -87.875364 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -18.202 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -200.663591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.663591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.663591 (E_RNA) where: Base-Base interactions energy: -127.579 where: short stacking energy: -62.880 Base-Backbone interact. energy: -0.359 local terms energy: -72.725007 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -206.478814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.478814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.478814 (E_RNA) where: Base-Base interactions energy: -135.120 where: short stacking energy: -64.724 Base-Backbone interact. energy: 0.173 local terms energy: -71.531358 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -191.793417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.793417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.793417 (E_RNA) where: Base-Base interactions energy: -125.114 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.607 local terms energy: -66.072329 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -12.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -188.903856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.903856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.903856 (E_RNA) where: Base-Base interactions energy: -115.859 where: short stacking energy: -52.498 Base-Backbone interact. energy: -0.865 local terms energy: -72.180320 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -19.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -165.191414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.191414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.191414 (E_RNA) where: Base-Base interactions energy: -97.487 where: short stacking energy: -53.797 Base-Backbone interact. energy: 0.394 local terms energy: -68.098268 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -89.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.873212 (E_RNA) where: Base-Base interactions energy: -35.486 where: short stacking energy: -33.697 Base-Backbone interact. energy: -0.282 local terms energy: -54.105131 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: 0.751 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: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -90.280979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.280979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.280979 (E_RNA) where: Base-Base interactions energy: -39.602 where: short stacking energy: -38.744 Base-Backbone interact. energy: -0.275 local terms energy: -50.404065 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -12.275 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -3.002 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -261.686213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.686213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.686213 (E_RNA) where: Base-Base interactions energy: -173.233 where: short stacking energy: -74.259 Base-Backbone interact. energy: -1.016 local terms energy: -87.437509 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -233.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.863993 (E_RNA) where: Base-Base interactions energy: -141.574 where: short stacking energy: -71.166 Base-Backbone interact. energy: -0.009 local terms energy: -92.280846 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -211.814553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.814553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.814553 (E_RNA) where: Base-Base interactions energy: -132.036 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.597 local terms energy: -79.181226 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -17.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -207.111508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.111508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.111508 (E_RNA) where: Base-Base interactions energy: -132.421 where: short stacking energy: -65.750 Base-Backbone interact. energy: 0.533 local terms energy: -75.223912 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.604 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -15.471 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -190.773933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.773933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.773933 (E_RNA) where: Base-Base interactions energy: -126.431 where: short stacking energy: -49.510 Base-Backbone interact. energy: 1.143 local terms energy: -65.485533 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -191.415318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.415318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.415318 (E_RNA) where: Base-Base interactions energy: -117.134 where: short stacking energy: -49.861 Base-Backbone interact. energy: 1.188 local terms energy: -75.469948 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -10.174 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: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -205.063631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.063631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.063631 (E_RNA) where: Base-Base interactions energy: -122.554 where: short stacking energy: -56.690 Base-Backbone interact. energy: -1.240 local terms energy: -81.269605 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -18.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -174.164560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.164560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.164560 (E_RNA) where: Base-Base interactions energy: -119.357 where: short stacking energy: -59.192 Base-Backbone interact. energy: -0.484 local terms energy: -54.323280 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -5.414 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -115.308390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.308390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.308390 (E_RNA) where: Base-Base interactions energy: -44.107 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.145 local terms energy: -71.055762 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -96.380641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.380641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.380641 (E_RNA) where: Base-Base interactions energy: -29.373 where: short stacking energy: -29.373 Base-Backbone interact. energy: 0.620 local terms energy: -67.627909 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -1.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -265.012621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.012621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.012621 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -79.554 Base-Backbone interact. energy: -0.498 local terms energy: -88.530517 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -237.145270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.145270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.145270 (E_RNA) where: Base-Base interactions energy: -155.039 where: short stacking energy: -75.618 Base-Backbone interact. energy: -0.644 local terms energy: -81.461995 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -14.267 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -20.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -213.127721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.127721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.127721 (E_RNA) where: Base-Base interactions energy: -137.865 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.098 local terms energy: -75.164024 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -16.186 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: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -207.231296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.231296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.231296 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.187 local terms energy: -81.672457 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -213.583557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.583557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.583557 (E_RNA) where: Base-Base interactions energy: -135.825 where: short stacking energy: -79.568 Base-Backbone interact. energy: -0.019 local terms energy: -77.740166 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -23.986 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: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -190.266332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.266332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.266332 (E_RNA) where: Base-Base interactions energy: -120.676 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.146 local terms energy: -69.444832 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -182.095598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.095598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.095598 (E_RNA) where: Base-Base interactions energy: -117.077 where: short stacking energy: -52.761 Base-Backbone interact. energy: -1.687 local terms energy: -63.332037 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -10.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -192.395591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.395591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.395591 (E_RNA) where: Base-Base interactions energy: -122.621 where: short stacking energy: -61.250 Base-Backbone interact. energy: -0.394 local terms energy: -69.380316 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -17.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -110.860207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.860207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.860207 (E_RNA) where: Base-Base interactions energy: -45.565 where: short stacking energy: -45.565 Base-Backbone interact. energy: -0.199 local terms energy: -65.095576 where: bonds (distance) C4'-P energy: -14.535 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -7.344 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: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -90.862142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.862142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.862142 (E_RNA) where: Base-Base interactions energy: -37.154 where: short stacking energy: -31.755 Base-Backbone interact. energy: -0.084 local terms energy: -53.623532 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -3.689 tors. eta vs tors. theta energy: -2.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -265.532149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.532149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.532149 (E_RNA) where: Base-Base interactions energy: -181.559 where: short stacking energy: -68.787 Base-Backbone interact. energy: -0.424 local terms energy: -83.549270 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -224.435337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.435337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.435337 (E_RNA) where: Base-Base interactions energy: -140.032 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.017 local terms energy: -84.386717 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -231.630277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.630277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.630277 (E_RNA) where: Base-Base interactions energy: -147.080 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.549 local terms energy: -84.000340 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -21.217 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -213.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.099208 (E_RNA) where: Base-Base interactions energy: -130.516 where: short stacking energy: -67.373 Base-Backbone interact. energy: -0.289 local terms energy: -82.295038 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -201.752419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.752419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.752419 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -65.699 Base-Backbone interact. energy: 0.139 local terms energy: -72.503916 where: bonds (distance) C4'-P energy: -8.160 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -19.584 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: 10 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -189.958579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.958579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.958579 (E_RNA) where: Base-Base interactions energy: -124.111 where: short stacking energy: -57.439 Base-Backbone interact. energy: 0.536 local terms energy: -66.382808 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -10.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -189.109417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.109417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.109417 (E_RNA) where: Base-Base interactions energy: -112.145 where: short stacking energy: -59.439 Base-Backbone interact. energy: -0.058 local terms energy: -76.906870 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -15.950 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -188.646637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.646637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.646637 (E_RNA) where: Base-Base interactions energy: -112.835 where: short stacking energy: -54.378 Base-Backbone interact. energy: -0.259 local terms energy: -75.553002 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -101.880210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.880210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.880210 (E_RNA) where: Base-Base interactions energy: -51.493 where: short stacking energy: -40.690 Base-Backbone interact. energy: -0.158 local terms energy: -50.228780 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -90.963410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.963410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.963410 (E_RNA) where: Base-Base interactions energy: -30.704 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.110 local terms energy: -60.148621 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -6.001 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: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -262.782341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.782341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.782341 (E_RNA) where: Base-Base interactions energy: -183.901 where: short stacking energy: -74.076 Base-Backbone interact. energy: -1.000 local terms energy: -77.881346 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -17.832 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: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -223.531585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.531585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.531585 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -72.148 Base-Backbone interact. energy: -0.887 local terms energy: -77.066385 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -19.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -227.500840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.500840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.500840 (E_RNA) where: Base-Base interactions energy: -134.163 where: short stacking energy: -74.683 Base-Backbone interact. energy: -0.006 local terms energy: -93.332378 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -202.092705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.092705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.092705 (E_RNA) where: Base-Base interactions energy: -130.946 where: short stacking energy: -60.773 Base-Backbone interact. energy: -0.274 local terms energy: -70.873404 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -13.128 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: 5, replica: 10 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -208.806601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.806601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.806601 (E_RNA) where: Base-Base interactions energy: -129.859 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.977 local terms energy: -77.970026 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -190.849602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.849602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.849602 (E_RNA) where: Base-Base interactions energy: -110.534 where: short stacking energy: -53.442 Base-Backbone interact. energy: -0.020 local terms energy: -80.295669 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -194.900122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.900122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.900122 (E_RNA) where: Base-Base interactions energy: -131.062 where: short stacking energy: -64.497 Base-Backbone interact. energy: -0.962 local terms energy: -62.876015 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -174.491218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.491218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.491218 (E_RNA) where: Base-Base interactions energy: -114.402 where: short stacking energy: -57.820 Base-Backbone interact. energy: -0.025 local terms energy: -60.064257 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -12.571 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: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -90.861185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.861185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.861185 (E_RNA) where: Base-Base interactions energy: -33.254 where: short stacking energy: -32.252 Base-Backbone interact. energy: 0.073 local terms energy: -57.680259 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -83.743569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.743569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.743569 (E_RNA) where: Base-Base interactions energy: -37.210 where: short stacking energy: -29.195 Base-Backbone interact. energy: -0.132 local terms energy: -46.401490 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -2.006 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -278.338269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.338269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.338269 (E_RNA) where: Base-Base interactions energy: -184.913 where: short stacking energy: -79.654 Base-Backbone interact. energy: -0.538 local terms energy: -92.886332 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -226.405943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.405943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.405943 (E_RNA) where: Base-Base interactions energy: -133.343 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.641 local terms energy: -92.421930 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -217.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.481024 (E_RNA) where: Base-Base interactions energy: -140.803 where: short stacking energy: -64.349 Base-Backbone interact. energy: -0.539 local terms energy: -76.138652 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -203.751035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.751035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.751035 (E_RNA) where: Base-Base interactions energy: -129.710 where: short stacking energy: -60.930 Base-Backbone interact. energy: -0.677 local terms energy: -73.364650 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -203.435605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.435605 (E_RNA) where: Base-Base interactions energy: -123.425 where: short stacking energy: -66.587 Base-Backbone interact. energy: -0.102 local terms energy: -79.907907 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -202.986270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.986270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.986270 (E_RNA) where: Base-Base interactions energy: -126.662 where: short stacking energy: -73.313 Base-Backbone interact. energy: 0.848 local terms energy: -77.172572 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -187.959698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.959698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.959698 (E_RNA) where: Base-Base interactions energy: -117.779 where: short stacking energy: -55.463 Base-Backbone interact. energy: -1.376 local terms energy: -68.804289 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -150.873270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.873270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.873270 (E_RNA) where: Base-Base interactions energy: -93.975 where: short stacking energy: -49.664 Base-Backbone interact. energy: -0.304 local terms energy: -56.593645 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -90.541546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.541546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.541546 (E_RNA) where: Base-Base interactions energy: -35.234 where: short stacking energy: -24.877 Base-Backbone interact. energy: -0.226 local terms energy: -55.081025 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -89.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.577241 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -31.250 Base-Backbone interact. energy: 5.765 local terms energy: -54.691094 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -0.210 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -266.937814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.937814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.937814 (E_RNA) where: Base-Base interactions energy: -183.957 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.461 local terms energy: -82.519351 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -226.175423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.175423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.175423 (E_RNA) where: Base-Base interactions energy: -141.512 where: short stacking energy: -62.981 Base-Backbone interact. energy: -0.583 local terms energy: -84.080724 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -17.467 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -208.674098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.674098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.674098 (E_RNA) where: Base-Base interactions energy: -130.921 where: short stacking energy: -58.623 Base-Backbone interact. energy: -0.171 local terms energy: -77.581951 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -207.448565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.448565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.448565 (E_RNA) where: Base-Base interactions energy: -125.426 where: short stacking energy: -57.794 Base-Backbone interact. energy: -0.214 local terms energy: -81.808383 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -215.716478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.716478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.716478 (E_RNA) where: Base-Base interactions energy: -134.145 where: short stacking energy: -62.003 Base-Backbone interact. energy: -0.571 local terms energy: -81.001073 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -200.661259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.661259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.661259 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.587 local terms energy: -75.994885 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -158.713643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.713643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.713643 (E_RNA) where: Base-Base interactions energy: -90.103 where: short stacking energy: -51.131 Base-Backbone interact. energy: -0.358 local terms energy: -68.252381 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -13.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -193.630282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.630282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.630282 (E_RNA) where: Base-Base interactions energy: -120.533 where: short stacking energy: -60.049 Base-Backbone interact. energy: 0.677 local terms energy: -73.773573 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -11.189 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -14.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -92.083201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.083201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.083201 (E_RNA) where: Base-Base interactions energy: -31.538 where: short stacking energy: -24.287 Base-Backbone interact. energy: -0.702 local terms energy: -59.842980 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -10.960 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -81.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.807658 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.108 local terms energy: -49.697080 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -2.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -268.599406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.599406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.599406 (E_RNA) where: Base-Base interactions energy: -190.506 where: short stacking energy: -73.043 Base-Backbone interact. energy: -1.182 local terms energy: -76.912241 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -223.822827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.822827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.822827 (E_RNA) where: Base-Base interactions energy: -135.744 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.030 local terms energy: -88.049086 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -226.413287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.413287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.413287 (E_RNA) where: Base-Base interactions energy: -150.016 where: short stacking energy: -78.838 Base-Backbone interact. energy: -0.059 local terms energy: -76.338347 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -219.892092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.892092 (E_RNA) where: Base-Base interactions energy: -142.926 where: short stacking energy: -67.159 Base-Backbone interact. energy: 0.374 local terms energy: -77.340137 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -207.347477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.347477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.347477 (E_RNA) where: Base-Base interactions energy: -126.536 where: short stacking energy: -66.456 Base-Backbone interact. energy: -0.100 local terms energy: -80.711914 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -20.312 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -186.355791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.355791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.355791 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -56.035 Base-Backbone interact. energy: -0.023 local terms energy: -65.008933 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -11.661 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -158.897720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.897720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.897720 (E_RNA) where: Base-Base interactions energy: -99.368 where: short stacking energy: -40.577 Base-Backbone interact. energy: -1.240 local terms energy: -58.289983 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -191.020210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.020210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.020210 (E_RNA) where: Base-Base interactions energy: -120.369 where: short stacking energy: -60.384 Base-Backbone interact. energy: 0.753 local terms energy: -71.404130 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -94.542846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.542846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.542846 (E_RNA) where: Base-Base interactions energy: -34.453 where: short stacking energy: -26.148 Base-Backbone interact. energy: -0.591 local terms energy: -59.499212 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -80.853278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.853278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.853278 (E_RNA) where: Base-Base interactions energy: -35.515 where: short stacking energy: -34.681 Base-Backbone interact. energy: 5.736 local terms energy: -51.073856 where: bonds (distance) C4'-P energy: -10.234 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -273.552066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.552066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.552066 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.547 local terms energy: -73.903698 where: bonds (distance) C4'-P energy: -9.940 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -216.660003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.660003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.660003 (E_RNA) where: Base-Base interactions energy: -132.232 where: short stacking energy: -63.113 Base-Backbone interact. energy: -0.368 local terms energy: -84.059692 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -15.497 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -213.277904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.277904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.277904 (E_RNA) where: Base-Base interactions energy: -132.154 where: short stacking energy: -53.407 Base-Backbone interact. energy: -0.223 local terms energy: -80.901242 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -13.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -218.652711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.652711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.652711 (E_RNA) where: Base-Base interactions energy: -140.961 where: short stacking energy: -67.922 Base-Backbone interact. energy: -0.926 local terms energy: -76.766157 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -207.736956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.736956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.736956 (E_RNA) where: Base-Base interactions energy: -126.842 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.431 local terms energy: -80.464025 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -17.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -195.215612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.215612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.215612 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.874 local terms energy: -63.210141 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -4.988 tors. eta vs tors. theta energy: -10.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -193.185276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.185276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.185276 (E_RNA) where: Base-Base interactions energy: -115.813 where: short stacking energy: -52.333 Base-Backbone interact. energy: -0.606 local terms energy: -76.766576 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -10.663 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: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -170.663757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.663757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.663757 (E_RNA) where: Base-Base interactions energy: -103.853 where: short stacking energy: -48.352 Base-Backbone interact. energy: 2.483 local terms energy: -69.294000 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -11.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -90.317618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.317618 (E_RNA) where: Base-Base interactions energy: -32.800 where: short stacking energy: -32.800 Base-Backbone interact. energy: -0.386 local terms energy: -57.131561 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -7.581 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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -105.004453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.004453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.004453 (E_RNA) where: Base-Base interactions energy: -44.076 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.424 local terms energy: -60.504351 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -268.491395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.491395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.491395 (E_RNA) where: Base-Base interactions energy: -185.726 where: short stacking energy: -67.024 Base-Backbone interact. energy: 2.827 local terms energy: -85.592460 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -215.722698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.722698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.722698 (E_RNA) where: Base-Base interactions energy: -131.715 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.199 local terms energy: -83.807853 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -216.207634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.207634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.207634 (E_RNA) where: Base-Base interactions energy: -139.103 where: short stacking energy: -70.714 Base-Backbone interact. energy: 0.873 local terms energy: -77.978404 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -15.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -209.051874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.051874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.051874 (E_RNA) where: Base-Base interactions energy: -125.196 where: short stacking energy: -59.654 Base-Backbone interact. energy: -0.210 local terms energy: -83.645673 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -11.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -206.025267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.025267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.025267 (E_RNA) where: Base-Base interactions energy: -133.117 where: short stacking energy: -62.706 Base-Backbone interact. energy: -0.445 local terms energy: -72.463020 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -202.861416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.861416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.861416 (E_RNA) where: Base-Base interactions energy: -122.475 where: short stacking energy: -63.320 Base-Backbone interact. energy: -1.029 local terms energy: -79.358148 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -15.071 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: 313 Temperature: 1.200000 Total energy: -190.285063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.285063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.285063 (E_RNA) where: Base-Base interactions energy: -119.011 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.737 local terms energy: -70.537331 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -14.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -166.006666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.006666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.006666 (E_RNA) where: Base-Base interactions energy: -98.512 where: short stacking energy: -45.641 Base-Backbone interact. energy: 0.087 local terms energy: -67.581559 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -9.986 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -97.222631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.222631 (E_RNA) where: Base-Base interactions energy: -33.094 where: short stacking energy: -28.381 Base-Backbone interact. energy: 1.180 local terms energy: -65.309384 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -1.107 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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -89.788509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.788509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.788509 (E_RNA) where: Base-Base interactions energy: -36.588 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.183 local terms energy: -53.017114 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -274.911339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.911339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.911339 (E_RNA) where: Base-Base interactions energy: -186.699 where: short stacking energy: -77.738 Base-Backbone interact. energy: 2.063 local terms energy: -90.276176 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -22.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -216.970474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.970474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.970474 (E_RNA) where: Base-Base interactions energy: -142.306 where: short stacking energy: -65.523 Base-Backbone interact. energy: -0.013 local terms energy: -74.651818 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -15.922 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: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -220.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351783 (E_RNA) where: Base-Base interactions energy: -138.316 where: short stacking energy: -60.314 Base-Backbone interact. energy: -0.264 local terms energy: -81.771800 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -10.685 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -213.496211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.496211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.496211 (E_RNA) where: Base-Base interactions energy: -139.824 where: short stacking energy: -62.798 Base-Backbone interact. energy: -0.001 local terms energy: -73.671501 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -186.098249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.098249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.098249 (E_RNA) where: Base-Base interactions energy: -110.831 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.244 local terms energy: -75.023914 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -200.092597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.092597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.092597 (E_RNA) where: Base-Base interactions energy: -131.131 where: short stacking energy: -55.572 Base-Backbone interact. energy: -0.114 local terms energy: -68.848038 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -13.043 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: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -186.092123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.092123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.092123 (E_RNA) where: Base-Base interactions energy: -114.070 where: short stacking energy: -60.140 Base-Backbone interact. energy: -0.493 local terms energy: -71.529457 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -16.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -147.451335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.451335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.451335 (E_RNA) where: Base-Base interactions energy: -84.180 where: short stacking energy: -49.194 Base-Backbone interact. energy: -0.497 local terms energy: -62.774378 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -10.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -88.809337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.809337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.809337 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -26.702 Base-Backbone interact. energy: 2.834 local terms energy: -53.169095 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -6.436 tors. eta vs tors. theta energy: 2.247 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -83.648182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.648182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.648182 (E_RNA) where: Base-Base interactions energy: -36.792 where: short stacking energy: -28.431 Base-Backbone interact. energy: -0.034 local terms energy: -46.821594 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -3.767 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -269.538858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.538858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.538858 (E_RNA) where: Base-Base interactions energy: -182.583 where: short stacking energy: -73.417 Base-Backbone interact. energy: -1.018 local terms energy: -85.937611 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -226.430609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.430609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.430609 (E_RNA) where: Base-Base interactions energy: -144.647 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.359 local terms energy: -81.424866 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -221.108791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.108791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.108791 (E_RNA) where: Base-Base interactions energy: -131.946 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.202 local terms energy: -88.960519 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -211.300942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.300942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.300942 (E_RNA) where: Base-Base interactions energy: -132.827 where: short stacking energy: -66.388 Base-Backbone interact. energy: -0.503 local terms energy: -77.970973 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -189.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.164833 (E_RNA) where: Base-Base interactions energy: -109.601 where: short stacking energy: -45.831 Base-Backbone interact. energy: -0.315 local terms energy: -79.248871 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -172.333116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.333116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.333116 (E_RNA) where: Base-Base interactions energy: -104.968 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.126 local terms energy: -67.238692 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -197.353908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.353908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.353908 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -50.864 Base-Backbone interact. energy: -1.073 local terms energy: -64.321618 where: bonds (distance) C4'-P energy: -14.726 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -9.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -101.644138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.644138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.644138 (E_RNA) where: Base-Base interactions energy: -40.195 where: short stacking energy: -33.341 Base-Backbone interact. energy: -0.570 local terms energy: -60.878351 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -2.962 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -89.598123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.598123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.598123 (E_RNA) where: Base-Base interactions energy: -29.982 where: short stacking energy: -29.982 Base-Backbone interact. energy: 0.066 local terms energy: -59.682183 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -8.982 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -90.996851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.996851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.996851 (E_RNA) where: Base-Base interactions energy: -28.695 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.013 local terms energy: -62.288260 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -264.500489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.500489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.500489 (E_RNA) where: Base-Base interactions energy: -177.462 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.499 local terms energy: -86.539389 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -18.993 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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -225.265894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.265894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.265894 (E_RNA) where: Base-Base interactions energy: -141.449 where: short stacking energy: -69.479 Base-Backbone interact. energy: -1.028 local terms energy: -82.789330 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -19.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -210.721194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.721194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.721194 (E_RNA) where: Base-Base interactions energy: -131.283 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.008 local terms energy: -79.430867 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -16.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -216.838552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838552 (E_RNA) where: Base-Base interactions energy: -135.873 where: short stacking energy: -72.778 Base-Backbone interact. energy: -0.017 local terms energy: -80.949250 where: bonds (distance) C4'-P energy: -14.135 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -20.135 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: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -192.757271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.757271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.757271 (E_RNA) where: Base-Base interactions energy: -108.431 where: short stacking energy: -57.539 Base-Backbone interact. energy: -0.804 local terms energy: -83.521866 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.459 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -18.817 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: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -185.770376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.770376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.770376 (E_RNA) where: Base-Base interactions energy: -123.474 where: short stacking energy: -56.537 Base-Backbone interact. energy: 0.099 local terms energy: -62.395077 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -178.640601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.640601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.640601 (E_RNA) where: Base-Base interactions energy: -110.709 where: short stacking energy: -50.509 Base-Backbone interact. energy: 0.346 local terms energy: -68.278368 where: bonds (distance) C4'-P energy: -12.499 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -13.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -94.084133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.084133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.084133 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -27.825 Base-Backbone interact. energy: -0.575 local terms energy: -56.113652 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -12.922 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: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -89.424718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.424718 (E_RNA) where: Base-Base interactions energy: -30.767 where: short stacking energy: -30.767 Base-Backbone interact. energy: -1.272 local terms energy: -57.385350 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -85.509374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.509374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.509374 (E_RNA) where: Base-Base interactions energy: -39.904 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.911 local terms energy: -44.693933 where: bonds (distance) C4'-P energy: -5.618 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: 1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -272.366579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.366579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.366579 (E_RNA) where: Base-Base interactions energy: -180.383 where: short stacking energy: -68.256 Base-Backbone interact. energy: -1.086 local terms energy: -90.897740 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -221.547408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.547408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.547408 (E_RNA) where: Base-Base interactions energy: -136.658 where: short stacking energy: -78.202 Base-Backbone interact. energy: -0.133 local terms energy: -84.756263 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -24.290 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: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -213.069388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.069388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.069388 (E_RNA) where: Base-Base interactions energy: -126.417 where: short stacking energy: -65.501 Base-Backbone interact. energy: -0.025 local terms energy: -86.627253 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -203.820936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.820936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.820936 (E_RNA) where: Base-Base interactions energy: -122.103 where: short stacking energy: -61.470 Base-Backbone interact. energy: -0.827 local terms energy: -80.890583 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -13.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -208.641954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.641954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.641954 (E_RNA) where: Base-Base interactions energy: -129.135 where: short stacking energy: -64.257 Base-Backbone interact. energy: -0.294 local terms energy: -79.213755 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -193.711604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.711604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.711604 (E_RNA) where: Base-Base interactions energy: -123.075 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.319 local terms energy: -70.317720 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -165.126980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.126980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.126980 (E_RNA) where: Base-Base interactions energy: -98.920 where: short stacking energy: -51.726 Base-Backbone interact. energy: -0.189 local terms energy: -66.017499 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -10.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -91.526658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.526658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.526658 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.209 local terms energy: -53.456486 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -9.772 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: 0.440 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: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -89.585900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.585900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.585900 (E_RNA) where: Base-Base interactions energy: -46.033 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.206 local terms energy: -43.346300 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -12.599 flat angles C4'-P-C4' energy: -9.706 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -82.194220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.194220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.194220 (E_RNA) where: Base-Base interactions energy: -33.668 where: short stacking energy: -22.917 Base-Backbone interact. energy: -0.057 local terms energy: -48.469068 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -11.437 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: 5.978 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: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -275.686621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.686621 (E_RNA) where: Base-Base interactions energy: -182.818 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.606 local terms energy: -92.262049 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -20.656 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -236.033137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.033137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.033137 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -72.894 Base-Backbone interact. energy: -0.009 local terms energy: -88.536069 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -221.482858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.482858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.482858 (E_RNA) where: Base-Base interactions energy: -146.253 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.001 local terms energy: -75.229236 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -16.108 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: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -204.477035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.477035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.477035 (E_RNA) where: Base-Base interactions energy: -117.266 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.008 local terms energy: -87.203440 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -17.508 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -204.549591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.549591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.549591 (E_RNA) where: Base-Base interactions energy: -135.523 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.227 local terms energy: -68.799380 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -10.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -188.210615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.210615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.210615 (E_RNA) where: Base-Base interactions energy: -119.112 where: short stacking energy: -60.613 Base-Backbone interact. energy: -0.008 local terms energy: -69.090852 where: bonds (distance) C4'-P energy: -6.845 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -13.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -167.937123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.937123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.937123 (E_RNA) where: Base-Base interactions energy: -101.362 where: short stacking energy: -48.241 Base-Backbone interact. energy: 0.807 local terms energy: -67.381714 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -92.232560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.232560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.232560 (E_RNA) where: Base-Base interactions energy: -36.613 where: short stacking energy: -36.081 Base-Backbone interact. energy: -0.136 local terms energy: -55.484115 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -13.645 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -8.177 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -93.313656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.313656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.313656 (E_RNA) where: Base-Base interactions energy: -28.275 where: short stacking energy: -26.834 Base-Backbone interact. energy: -0.022 local terms energy: -65.016266 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -2.106 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: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -86.284378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.284378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.284378 (E_RNA) where: Base-Base interactions energy: -35.397 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.882 local terms energy: -50.005202 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -0.753 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: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -266.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.867107 (E_RNA) where: Base-Base interactions energy: -177.523 where: short stacking energy: -68.468 Base-Backbone interact. energy: -0.455 local terms energy: -88.889361 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -17.872 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: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -203.755042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.755042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.755042 (E_RNA) where: Base-Base interactions energy: -125.410 where: short stacking energy: -60.168 Base-Backbone interact. energy: -0.438 local terms energy: -77.907069 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -212.100422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.100422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.100422 (E_RNA) where: Base-Base interactions energy: -126.885 where: short stacking energy: -66.421 Base-Backbone interact. energy: -0.650 local terms energy: -84.565375 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -209.015225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.015225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.015225 (E_RNA) where: Base-Base interactions energy: -141.229 where: short stacking energy: -62.576 Base-Backbone interact. energy: 0.397 local terms energy: -68.183426 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -194.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.918770 (E_RNA) where: Base-Base interactions energy: -114.405 where: short stacking energy: -54.598 Base-Backbone interact. energy: -0.094 local terms energy: -80.419800 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -200.835035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.835035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.835035 (E_RNA) where: Base-Base interactions energy: -120.554 where: short stacking energy: -56.845 Base-Backbone interact. energy: -0.089 local terms energy: -80.192152 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -181.774511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.774511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.774511 (E_RNA) where: Base-Base interactions energy: -105.070 where: short stacking energy: -56.957 Base-Backbone interact. energy: -0.287 local terms energy: -76.417406 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -14.886 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -107.553300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.553300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.553300 (E_RNA) where: Base-Base interactions energy: -40.485 where: short stacking energy: -38.299 Base-Backbone interact. energy: -0.054 local terms energy: -67.013778 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -11.342 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: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -114.837967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.837967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.837967 (E_RNA) where: Base-Base interactions energy: -47.470 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.051 local terms energy: -67.316932 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -80.651086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.651086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.651086 (E_RNA) where: Base-Base interactions energy: -30.759 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.968 local terms energy: -48.924524 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -273.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.417379 (E_RNA) where: Base-Base interactions energy: -187.132 where: short stacking energy: -78.758 Base-Backbone interact. energy: -1.856 local terms energy: -84.429394 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -223.256798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.256798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.256798 (E_RNA) where: Base-Base interactions energy: -139.064 where: short stacking energy: -70.827 Base-Backbone interact. energy: -1.993 local terms energy: -82.200367 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -217.320183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.320183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.320183 (E_RNA) where: Base-Base interactions energy: -133.263 where: short stacking energy: -66.000 Base-Backbone interact. energy: -0.001 local terms energy: -84.056530 where: bonds (distance) C4'-P energy: -12.814 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -219.317616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.317616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.317616 (E_RNA) where: Base-Base interactions energy: -132.666 where: short stacking energy: -61.076 Base-Backbone interact. energy: -0.837 local terms energy: -85.815244 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -194.966477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.966477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.966477 (E_RNA) where: Base-Base interactions energy: -128.357 where: short stacking energy: -50.416 Base-Backbone interact. energy: -0.492 local terms energy: -66.117203 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -194.947240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.947240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.947240 (E_RNA) where: Base-Base interactions energy: -120.425 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.106 local terms energy: -74.416090 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -12.120 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -15.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -189.692626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.692626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.692626 (E_RNA) where: Base-Base interactions energy: -110.970 where: short stacking energy: -49.579 Base-Backbone interact. energy: -0.253 local terms energy: -78.470500 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -98.107725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.107725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.107725 (E_RNA) where: Base-Base interactions energy: -37.122 where: short stacking energy: -36.997 Base-Backbone interact. energy: -0.196 local terms energy: -60.789215 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -103.420586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.420586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.420586 (E_RNA) where: Base-Base interactions energy: -30.379 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.003 local terms energy: -73.038555 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -7.581 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: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -93.626098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.626098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.626098 (E_RNA) where: Base-Base interactions energy: -35.222 where: short stacking energy: -31.657 Base-Backbone interact. energy: 0.505 local terms energy: -58.908886 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -12.625 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -0.148 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: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -274.792077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.792077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.792077 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -80.041 Base-Backbone interact. energy: 0.364 local terms energy: -92.294382 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -24.026 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: 5 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -219.197769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.197769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.197769 (E_RNA) where: Base-Base interactions energy: -138.358 where: short stacking energy: -64.575 Base-Backbone interact. energy: -0.045 local terms energy: -80.794183 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -220.015439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.015439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.015439 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -59.412 Base-Backbone interact. energy: -0.258 local terms energy: -72.026824 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -218.009448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.009448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.009448 (E_RNA) where: Base-Base interactions energy: -141.641 where: short stacking energy: -66.945 Base-Backbone interact. energy: -0.013 local terms energy: -76.356138 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -19.664 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: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -198.186954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.186954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.186954 (E_RNA) where: Base-Base interactions energy: -127.542 where: short stacking energy: -65.041 Base-Backbone interact. energy: -1.735 local terms energy: -68.909852 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -189.625820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.625820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.625820 (E_RNA) where: Base-Base interactions energy: -115.390 where: short stacking energy: -57.958 Base-Backbone interact. energy: -0.627 local terms energy: -73.608348 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -13.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -188.783247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.783247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.783247 (E_RNA) where: Base-Base interactions energy: -113.303 where: short stacking energy: -54.149 Base-Backbone interact. energy: -0.127 local terms energy: -75.353002 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -14.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -94.521526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.521526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.521526 (E_RNA) where: Base-Base interactions energy: -40.582 where: short stacking energy: -15.956 Base-Backbone interact. energy: -1.100 local terms energy: -52.840001 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -10.683 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: 6 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -95.311954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.311954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.311954 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.059 local terms energy: -59.723700 where: bonds (distance) C4'-P energy: -10.578 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -12.000 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: 8 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -82.751826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.751826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.751826 (E_RNA) where: Base-Base interactions energy: -29.888 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.412 local terms energy: -52.451925 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -287.164487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.164487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.164487 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.984 local terms energy: -94.805293 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -215.805840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.805840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.805840 (E_RNA) where: Base-Base interactions energy: -136.252 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.339 local terms energy: -79.214172 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -207.420591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.420591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.420591 (E_RNA) where: Base-Base interactions energy: -130.457 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.427 local terms energy: -76.536793 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -17.612 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: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -206.891512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.891512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.891512 (E_RNA) where: Base-Base interactions energy: -130.399 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.176 local terms energy: -76.315901 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -17.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -207.772603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.772603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.772603 (E_RNA) where: Base-Base interactions energy: -130.331 where: short stacking energy: -59.666 Base-Backbone interact. energy: 0.351 local terms energy: -77.792605 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -185.595664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.595664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.595664 (E_RNA) where: Base-Base interactions energy: -107.240 where: short stacking energy: -57.040 Base-Backbone interact. energy: -0.281 local terms energy: -78.074307 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -190.647630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.647630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.647630 (E_RNA) where: Base-Base interactions energy: -124.740 where: short stacking energy: -61.486 Base-Backbone interact. energy: 2.347 local terms energy: -68.255287 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -15.812 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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -103.582387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.582387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.582387 (E_RNA) where: Base-Base interactions energy: -59.029 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.306 local terms energy: -44.247104 where: bonds (distance) C4'-P energy: -13.140 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -10.213 flat angles P-C4'-P energy: -7.113 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: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -83.555149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.555149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.555149 (E_RNA) where: Base-Base interactions energy: -24.247 where: short stacking energy: -24.247 Base-Backbone interact. energy: -0.237 local terms energy: -59.071734 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -90.944743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.944743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.944743 (E_RNA) where: Base-Base interactions energy: -30.132 where: short stacking energy: -23.518 Base-Backbone interact. energy: -0.578 local terms energy: -60.234988 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -7.949 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: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -265.965197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.965197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.965197 (E_RNA) where: Base-Base interactions energy: -181.146 where: short stacking energy: -79.226 Base-Backbone interact. energy: -0.561 local terms energy: -84.257898 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -18.928 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: 2, replica: 3 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -215.994387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.994387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994387 (E_RNA) where: Base-Base interactions energy: -134.371 where: short stacking energy: -65.622 Base-Backbone interact. energy: -1.022 local terms energy: -80.601089 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -11.983 tors. eta vs tors. theta energy: -19.010 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: 5 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -210.562683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.562683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.562683 (E_RNA) where: Base-Base interactions energy: -129.134 where: short stacking energy: -69.071 Base-Backbone interact. energy: -1.007 local terms energy: -80.421424 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -218.275625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.275625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.275625 (E_RNA) where: Base-Base interactions energy: -146.499 where: short stacking energy: -56.029 Base-Backbone interact. energy: -0.053 local terms energy: -71.723896 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -13.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -199.195140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.195140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.195140 (E_RNA) where: Base-Base interactions energy: -121.396 where: short stacking energy: -60.365 Base-Backbone interact. energy: -0.654 local terms energy: -77.144312 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -9.801 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: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -195.282647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.282647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.282647 (E_RNA) where: Base-Base interactions energy: -118.952 where: short stacking energy: -59.504 Base-Backbone interact. energy: -0.140 local terms energy: -76.190415 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -17.955 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: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -175.946047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.946047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.946047 (E_RNA) where: Base-Base interactions energy: -102.774 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.113 local terms energy: -73.059184 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -90.207408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.207408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.207408 (E_RNA) where: Base-Base interactions energy: -32.157 where: short stacking energy: -28.903 Base-Backbone interact. energy: -0.120 local terms energy: -57.930386 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -1.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -99.942032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.942032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.942032 (E_RNA) where: Base-Base interactions energy: -45.775 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.397 local terms energy: -53.770128 where: bonds (distance) C4'-P energy: -9.877 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -2.043 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: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -91.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.659295 (E_RNA) where: Base-Base interactions energy: -23.594 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.122 local terms energy: -67.943321 where: bonds (distance) C4'-P energy: -14.801 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -267.792574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.792574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.792574 (E_RNA) where: Base-Base interactions energy: -176.818 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.548 local terms energy: -90.426747 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -217.469963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.469963 (E_RNA) where: Base-Base interactions energy: -137.026 where: short stacking energy: -71.364 Base-Backbone interact. energy: -0.838 local terms energy: -79.605967 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -11.445 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: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -219.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.403344 (E_RNA) where: Base-Base interactions energy: -144.526 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.127 local terms energy: -74.750161 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -19.218 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: 324 Temperature: 1.050000 Total energy: -205.621088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.621088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.621088 (E_RNA) where: Base-Base interactions energy: -126.107 where: short stacking energy: -60.743 Base-Backbone interact. energy: -0.578 local terms energy: -78.936147 where: bonds (distance) C4'-P energy: -17.745 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -17.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -196.612665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.612665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.612665 (E_RNA) where: Base-Base interactions energy: -123.037 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.023 local terms energy: -73.552693 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -10.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -197.016915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.016915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.016915 (E_RNA) where: Base-Base interactions energy: -130.673 where: short stacking energy: -59.598 Base-Backbone interact. energy: -0.097 local terms energy: -66.246660 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -187.530259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.530259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.530259 (E_RNA) where: Base-Base interactions energy: -120.909 where: short stacking energy: -57.504 Base-Backbone interact. energy: 4.486 local terms energy: -71.107378 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -14.689 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: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -92.818386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.818386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.818386 (E_RNA) where: Base-Base interactions energy: -38.714 where: short stacking energy: -26.789 Base-Backbone interact. energy: 0.427 local terms energy: -54.531770 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -10.845 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -91.660449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.660449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.660449 (E_RNA) where: Base-Base interactions energy: -35.602 where: short stacking energy: -31.569 Base-Backbone interact. energy: -0.258 local terms energy: -55.801166 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -0.942 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -82.409996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.409996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.409996 (E_RNA) where: Base-Base interactions energy: -38.506 where: short stacking energy: -18.489 Base-Backbone interact. energy: -0.531 local terms energy: -43.372832 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -8.963 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: 1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -269.659604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.659604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.659604 (E_RNA) where: Base-Base interactions energy: -185.864 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.659 local terms energy: -83.136815 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -15.852 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -22.215 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: 325 Temperature: 0.950000 Total energy: -222.387167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.387167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.387167 (E_RNA) where: Base-Base interactions energy: -142.184 where: short stacking energy: -59.176 Base-Backbone interact. energy: -0.063 local terms energy: -80.140090 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -219.146094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.146094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.146094 (E_RNA) where: Base-Base interactions energy: -135.522 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.021 local terms energy: -83.603158 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -213.212823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.212823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.212823 (E_RNA) where: Base-Base interactions energy: -139.285 where: short stacking energy: -55.784 Base-Backbone interact. energy: -1.151 local terms energy: -72.777064 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -14.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -204.374785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.374785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.374785 (E_RNA) where: Base-Base interactions energy: -126.575 where: short stacking energy: -65.646 Base-Backbone interact. energy: 1.283 local terms energy: -79.082636 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -16.927 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -203.390632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.390632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.390632 (E_RNA) where: Base-Base interactions energy: -136.470 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.077 local terms energy: -66.843133 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -7.614 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -14.663 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: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -202.323129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.323129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.323129 (E_RNA) where: Base-Base interactions energy: -128.933 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.008 local terms energy: -73.382550 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -14.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -95.275389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.275389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.275389 (E_RNA) where: Base-Base interactions energy: -28.798 where: short stacking energy: -22.359 Base-Backbone interact. energy: -0.237 local terms energy: -66.240421 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -12.658 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: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -121.959345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.959345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.959345 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -24.814 Base-Backbone interact. energy: -0.091 local terms energy: -60.749675 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -80.516865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.516865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.516865 (E_RNA) where: Base-Base interactions energy: -23.958 where: short stacking energy: -23.958 Base-Backbone interact. energy: -0.711 local terms energy: -55.848115 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -270.344090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.344090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.344090 (E_RNA) where: Base-Base interactions energy: -179.934 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.401 local terms energy: -90.008229 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -23.523 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: 326 Temperature: 0.950000 Total energy: -236.834301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.834301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.834301 (E_RNA) where: Base-Base interactions energy: -150.088 where: short stacking energy: -68.354 Base-Backbone interact. energy: -0.047 local terms energy: -86.699177 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -210.806304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.806304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.806304 (E_RNA) where: Base-Base interactions energy: -125.163 where: short stacking energy: -61.364 Base-Backbone interact. energy: -0.124 local terms energy: -85.520022 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -19.004 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -203.247100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.247100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.247100 (E_RNA) where: Base-Base interactions energy: -134.971 where: short stacking energy: -66.862 Base-Backbone interact. energy: -0.101 local terms energy: -68.174959 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -205.277127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.277127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.277127 (E_RNA) where: Base-Base interactions energy: -127.498 where: short stacking energy: -65.902 Base-Backbone interact. energy: -0.406 local terms energy: -77.372865 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -13.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -189.896108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.896108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.896108 (E_RNA) where: Base-Base interactions energy: -116.888 where: short stacking energy: -54.513 Base-Backbone interact. energy: 1.026 local terms energy: -74.034213 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -190.265793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.265793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.265793 (E_RNA) where: Base-Base interactions energy: -113.886 where: short stacking energy: -55.583 Base-Backbone interact. energy: -0.348 local terms energy: -76.031035 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -14.677 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -100.905122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.905122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.905122 (E_RNA) where: Base-Base interactions energy: -37.909 where: short stacking energy: -34.968 Base-Backbone interact. energy: 0.640 local terms energy: -63.636071 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -167.200557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.200557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.200557 (E_RNA) where: Base-Base interactions energy: -104.414 where: short stacking energy: -50.499 Base-Backbone interact. energy: -0.749 local terms energy: -62.037807 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -90.473510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.473510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.473510 (E_RNA) where: Base-Base interactions energy: -32.475 where: short stacking energy: -32.475 Base-Backbone interact. energy: -0.164 local terms energy: -57.833658 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -273.865442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.865442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.865442 (E_RNA) where: Base-Base interactions energy: -182.352 where: short stacking energy: -79.385 Base-Backbone interact. energy: -0.458 local terms energy: -91.054713 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -232.413005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.413005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413005 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -64.858 Base-Backbone interact. energy: 0.278 local terms energy: -78.907242 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -15.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -216.142443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.142443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.142443 (E_RNA) where: Base-Base interactions energy: -136.284 where: short stacking energy: -74.814 Base-Backbone interact. energy: -0.871 local terms energy: -78.987700 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -18.998 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: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -211.865053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.865053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.865053 (E_RNA) where: Base-Base interactions energy: -129.563 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.001 local terms energy: -82.300912 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -22.177 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: 327 Temperature: 1.100000 Total energy: -207.153171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.153171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153171 (E_RNA) where: Base-Base interactions energy: -126.655 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.572 local terms energy: -79.925492 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -16.032 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -210.801611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.801611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.801611 (E_RNA) where: Base-Base interactions energy: -124.487 where: short stacking energy: -63.157 Base-Backbone interact. energy: -0.062 local terms energy: -86.253454 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -20.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -189.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480889 (E_RNA) where: Base-Base interactions energy: -111.411 where: short stacking energy: -48.316 Base-Backbone interact. energy: -0.262 local terms energy: -77.808176 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -13.293 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: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -186.733658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.733658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.733658 (E_RNA) where: Base-Base interactions energy: -122.344 where: short stacking energy: -50.512 Base-Backbone interact. energy: -0.657 local terms energy: -63.733312 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -12.202 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -95.629384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.629384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.629384 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -31.364 Base-Backbone interact. energy: -0.008 local terms energy: -57.255706 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -7.782 tors. eta vs tors. theta energy: 1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -92.238230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.238230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.238230 (E_RNA) where: Base-Base interactions energy: -30.738 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.121 local terms energy: -61.378659 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -224.038781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.038781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.038781 (E_RNA) where: Base-Base interactions energy: -146.324 where: short stacking energy: -64.255 Base-Backbone interact. energy: -0.375 local terms energy: -77.339596 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -13.551 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -271.663276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.663276 (E_RNA) where: Base-Base interactions energy: -182.971 where: short stacking energy: -77.705 Base-Backbone interact. energy: -0.220 local terms energy: -88.473120 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -23.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -200.534256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.534256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.534256 (E_RNA) where: Base-Base interactions energy: -119.120 where: short stacking energy: -54.252 Base-Backbone interact. energy: 0.437 local terms energy: -81.851463 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -210.442516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.442516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.442516 (E_RNA) where: Base-Base interactions energy: -129.221 where: short stacking energy: -60.456 Base-Backbone interact. energy: -0.026 local terms energy: -81.195105 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -11.869 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -202.959532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.959532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.959532 (E_RNA) where: Base-Base interactions energy: -134.027 where: short stacking energy: -70.727 Base-Backbone interact. energy: 0.789 local terms energy: -69.720944 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -12.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -196.587816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.587816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.587816 (E_RNA) where: Base-Base interactions energy: -122.170 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.459 local terms energy: -73.959154 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -15.395 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -181.962974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.962974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.962974 (E_RNA) where: Base-Base interactions energy: -107.533 where: short stacking energy: -47.002 Base-Backbone interact. energy: -0.093 local terms energy: -74.336245 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -10.653 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: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -194.107962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.107962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.107962 (E_RNA) where: Base-Base interactions energy: -117.467 where: short stacking energy: -44.359 Base-Backbone interact. energy: -0.349 local terms energy: -76.292252 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -84.696543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.696543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.696543 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -24.977 Base-Backbone interact. energy: -0.416 local terms energy: -45.618514 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: 5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -98.445790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.445790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.445790 (E_RNA) where: Base-Base interactions energy: -41.304 where: short stacking energy: -40.539 Base-Backbone interact. energy: -0.034 local terms energy: -57.107810 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -10.805 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: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -215.917084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.917084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.917084 (E_RNA) where: Base-Base interactions energy: -137.714 where: short stacking energy: -59.051 Base-Backbone interact. energy: -0.732 local terms energy: -77.471554 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -268.907412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.907412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.907412 (E_RNA) where: Base-Base interactions energy: -181.213 where: short stacking energy: -68.849 Base-Backbone interact. energy: -0.433 local terms energy: -87.261107 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -212.922467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.922467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.922467 (E_RNA) where: Base-Base interactions energy: -137.123 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.057 local terms energy: -75.742464 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -11.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -220.075937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.075937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.075937 (E_RNA) where: Base-Base interactions energy: -131.739 where: short stacking energy: -73.883 Base-Backbone interact. energy: -0.066 local terms energy: -88.271290 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -22.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -203.849824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.849824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.849824 (E_RNA) where: Base-Base interactions energy: -123.563 where: short stacking energy: -59.506 Base-Backbone interact. energy: 0.714 local terms energy: -81.000378 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -174.306112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.306112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.306112 (E_RNA) where: Base-Base interactions energy: -102.342 where: short stacking energy: -49.785 Base-Backbone interact. energy: -0.180 local terms energy: -71.784396 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -13.558 flat angles P-C4'-P energy: -11.169 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -196.236938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.236938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.236938 (E_RNA) where: Base-Base interactions energy: -121.285 where: short stacking energy: -59.035 Base-Backbone interact. energy: -0.083 local terms energy: -74.869159 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -15.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -183.632609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.632609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.632609 (E_RNA) where: Base-Base interactions energy: -117.530 where: short stacking energy: -48.774 Base-Backbone interact. energy: -1.304 local terms energy: -64.798703 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -7.164 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: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -89.725262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.725262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.725262 (E_RNA) where: Base-Base interactions energy: -37.032 where: short stacking energy: -24.850 Base-Backbone interact. energy: -0.555 local terms energy: -52.138051 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -101.751093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.751093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751093 (E_RNA) where: Base-Base interactions energy: -39.430 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.233 local terms energy: -62.087950 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -5.051 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: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -264.165251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.165251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.165251 (E_RNA) where: Base-Base interactions energy: -179.824 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.760 local terms energy: -83.580983 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -22.476 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: 2, replica: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -218.005715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005715 (E_RNA) where: Base-Base interactions energy: -133.972 where: short stacking energy: -61.797 Base-Backbone interact. energy: -0.004 local terms energy: -84.029586 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -208.304611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.304611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.304611 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -60.149 Base-Backbone interact. energy: 0.336 local terms energy: -76.938499 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -211.131127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.131127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.131127 (E_RNA) where: Base-Base interactions energy: -134.133 where: short stacking energy: -63.912 Base-Backbone interact. energy: 0.536 local terms energy: -77.534541 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -202.150575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.150575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.150575 (E_RNA) where: Base-Base interactions energy: -121.123 where: short stacking energy: -58.688 Base-Backbone interact. energy: -0.258 local terms energy: -80.769535 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -15.671 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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -192.988177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.988177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.988177 (E_RNA) where: Base-Base interactions energy: -116.561 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.025 local terms energy: -76.402439 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -17.778 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -194.874513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.874513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.874513 (E_RNA) where: Base-Base interactions energy: -125.181 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.456 local terms energy: -69.237402 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -179.740348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.740348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.740348 (E_RNA) where: Base-Base interactions energy: -109.206 where: short stacking energy: -50.042 Base-Backbone interact. energy: -0.066 local terms energy: -70.468857 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -17.374 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -91.426797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.426797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.426797 (E_RNA) where: Base-Base interactions energy: -37.723 where: short stacking energy: -27.841 Base-Backbone interact. energy: -0.118 local terms energy: -53.584945 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -7.335 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -86.582884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.582884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.582884 (E_RNA) where: Base-Base interactions energy: -28.304 where: short stacking energy: -19.915 Base-Backbone interact. energy: -0.201 local terms energy: -58.077633 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: 1.838 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: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -270.826654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.826654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.826654 (E_RNA) where: Base-Base interactions energy: -184.564 where: short stacking energy: -70.397 Base-Backbone interact. energy: 0.486 local terms energy: -86.748080 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -213.478611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.478611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.478611 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.034 local terms energy: -85.824417 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.648 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: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -223.105815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.105815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.105815 (E_RNA) where: Base-Base interactions energy: -148.235 where: short stacking energy: -72.949 Base-Backbone interact. energy: -0.043 local terms energy: -74.827799 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -5.429 tors. eta vs tors. theta energy: -18.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -208.346023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346023 (E_RNA) where: Base-Base interactions energy: -134.241 where: short stacking energy: -66.882 Base-Backbone interact. energy: -0.102 local terms energy: -74.002865 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -203.759419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.759419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.759419 (E_RNA) where: Base-Base interactions energy: -127.857 where: short stacking energy: -61.303 Base-Backbone interact. energy: -0.309 local terms energy: -75.593517 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -198.163380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.163380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.163380 (E_RNA) where: Base-Base interactions energy: -122.319 where: short stacking energy: -63.254 Base-Backbone interact. energy: -0.180 local terms energy: -75.663628 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -180.819706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.819706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.819706 (E_RNA) where: Base-Base interactions energy: -109.056 where: short stacking energy: -49.986 Base-Backbone interact. energy: -0.659 local terms energy: -71.104600 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -181.621935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.621935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.621935 (E_RNA) where: Base-Base interactions energy: -125.112 where: short stacking energy: -50.496 Base-Backbone interact. energy: 0.219 local terms energy: -56.729274 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -12.524 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -97.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.450502 (E_RNA) where: Base-Base interactions energy: -35.938 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.123 local terms energy: -61.389040 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -13.219 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -100.177648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.177648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.177648 (E_RNA) where: Base-Base interactions energy: -45.746 where: short stacking energy: -17.156 Base-Backbone interact. energy: 1.167 local terms energy: -55.598535 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -10.259 flat angles P-C4'-P energy: -11.850 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: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -269.285535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.285535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.285535 (E_RNA) where: Base-Base interactions energy: -180.593 where: short stacking energy: -77.249 Base-Backbone interact. energy: -0.684 local terms energy: -88.008656 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: -23.010 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: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -220.281585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.281585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.281585 (E_RNA) where: Base-Base interactions energy: -134.776 where: short stacking energy: -70.814 Base-Backbone interact. energy: -0.001 local terms energy: -85.504585 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -18.917 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: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -209.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.991846 (E_RNA) where: Base-Base interactions energy: -137.165 where: short stacking energy: -75.034 Base-Backbone interact. energy: -0.119 local terms energy: -72.708253 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -215.922562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.922562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.922562 (E_RNA) where: Base-Base interactions energy: -134.284 where: short stacking energy: -65.088 Base-Backbone interact. energy: -0.138 local terms energy: -81.501241 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -202.081029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.081029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.081029 (E_RNA) where: Base-Base interactions energy: -126.122 where: short stacking energy: -58.553 Base-Backbone interact. energy: 0.603 local terms energy: -76.562472 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -17.344 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -207.120271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.120271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.120271 (E_RNA) where: Base-Base interactions energy: -129.102 where: short stacking energy: -59.614 Base-Backbone interact. energy: -0.261 local terms energy: -77.757380 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -177.725267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.725267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.725267 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -41.508 Base-Backbone interact. energy: -0.962 local terms energy: -64.031809 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -10.239 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -187.312317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.312317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.312317 (E_RNA) where: Base-Base interactions energy: -114.014 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.809 local terms energy: -72.489474 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -11.202 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -93.982027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.982027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.982027 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.909 local terms energy: -53.995740 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -2.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -84.516371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.516371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.516371 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.162 local terms energy: -47.135389 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -9.346 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: 0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -272.489934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.489934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.489934 (E_RNA) where: Base-Base interactions energy: -184.650 where: short stacking energy: -77.026 Base-Backbone interact. energy: -0.436 local terms energy: -87.403994 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -23.761 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: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -221.474120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.474120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.474120 (E_RNA) where: Base-Base interactions energy: -127.930 where: short stacking energy: -67.526 Base-Backbone interact. energy: -0.002 local terms energy: -93.541680 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -221.557281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.557281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.557281 (E_RNA) where: Base-Base interactions energy: -141.223 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.925 local terms energy: -79.408913 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -204.077531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.077531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.077531 (E_RNA) where: Base-Base interactions energy: -118.950 where: short stacking energy: -52.758 Base-Backbone interact. energy: -0.209 local terms energy: -84.918837 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -22.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -203.615716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.615716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.615716 (E_RNA) where: Base-Base interactions energy: -126.597 where: short stacking energy: -68.250 Base-Backbone interact. energy: -0.295 local terms energy: -76.724021 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -193.754755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.754755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.754755 (E_RNA) where: Base-Base interactions energy: -122.606 where: short stacking energy: -59.822 Base-Backbone interact. energy: -0.127 local terms energy: -71.022010 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -162.908203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.908203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.908203 (E_RNA) where: Base-Base interactions energy: -102.556 where: short stacking energy: -52.756 Base-Backbone interact. energy: -0.486 local terms energy: -59.866349 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -181.977514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.977514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.977514 (E_RNA) where: Base-Base interactions energy: -121.572 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.083 local terms energy: -60.323024 where: bonds (distance) C4'-P energy: -9.299 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -12.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -103.151982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.151982 (E_RNA) where: Base-Base interactions energy: -37.849 where: short stacking energy: -34.739 Base-Backbone interact. energy: -0.173 local terms energy: -65.130533 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -3.889 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: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -91.403670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.403670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.403670 (E_RNA) where: Base-Base interactions energy: -28.482 where: short stacking energy: -28.159 Base-Backbone interact. energy: -0.185 local terms energy: -62.737335 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -12.628 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -269.299900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.299900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.299900 (E_RNA) where: Base-Base interactions energy: -178.866 where: short stacking energy: -69.557 Base-Backbone interact. energy: 0.464 local terms energy: -90.897690 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -225.697976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.697976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.697976 (E_RNA) where: Base-Base interactions energy: -146.555 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.521 local terms energy: -78.622264 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -220.369619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.369619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.369619 (E_RNA) where: Base-Base interactions energy: -138.211 where: short stacking energy: -71.658 Base-Backbone interact. energy: -0.638 local terms energy: -81.519768 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -19.691 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: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -210.944316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.944316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.944316 (E_RNA) where: Base-Base interactions energy: -124.043 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.158 local terms energy: -86.743406 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -200.555819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.555819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.555819 (E_RNA) where: Base-Base interactions energy: -122.093 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.114 local terms energy: -78.349326 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -14.074 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -197.918680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.918680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.918680 (E_RNA) where: Base-Base interactions energy: -128.043 where: short stacking energy: -50.113 Base-Backbone interact. energy: -0.604 local terms energy: -69.271022 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -202.678870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.678870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.678870 (E_RNA) where: Base-Base interactions energy: -129.552 where: short stacking energy: -62.664 Base-Backbone interact. energy: -0.776 local terms energy: -72.351428 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -12.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -174.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.288792 (E_RNA) where: Base-Base interactions energy: -109.737 where: short stacking energy: -55.925 Base-Backbone interact. energy: -0.186 local terms energy: -64.366364 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -100.363597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.363597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363597 (E_RNA) where: Base-Base interactions energy: -43.141 where: short stacking energy: -42.324 Base-Backbone interact. energy: -0.277 local terms energy: -56.945238 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -11.348 flat angles C4'-P-C4' energy: -9.422 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -85.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.768535 (E_RNA) where: Base-Base interactions energy: -24.649 where: short stacking energy: -24.554 Base-Backbone interact. energy: -1.963 local terms energy: -59.156457 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -6.109 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: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -276.702852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.702852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.702852 (E_RNA) where: Base-Base interactions energy: -180.800 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.587 local terms energy: -95.315275 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -233.646443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.646443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.646443 (E_RNA) where: Base-Base interactions energy: -139.791 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.004 local terms energy: -93.851568 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -209.720502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.720502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.720502 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -69.679 Base-Backbone interact. energy: -0.089 local terms energy: -72.550930 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -14.788 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: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -223.657118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.657118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.657118 (E_RNA) where: Base-Base interactions energy: -139.038 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.068 local terms energy: -84.551608 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -209.019320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.019320 (E_RNA) where: Base-Base interactions energy: -134.802 where: short stacking energy: -69.379 Base-Backbone interact. energy: -0.605 local terms energy: -73.612848 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -16.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -193.783477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.783477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.783477 (E_RNA) where: Base-Base interactions energy: -120.191 where: short stacking energy: -58.648 Base-Backbone interact. energy: -0.990 local terms energy: -72.602549 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -12.971 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -194.390316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.390316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.390316 (E_RNA) where: Base-Base interactions energy: -119.654 where: short stacking energy: -53.950 Base-Backbone interact. energy: -0.293 local terms energy: -74.443302 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -181.678899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.678899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.678899 (E_RNA) where: Base-Base interactions energy: -112.425 where: short stacking energy: -56.160 Base-Backbone interact. energy: -0.168 local terms energy: -69.086148 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -12.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -80.187934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.187934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.187934 (E_RNA) where: Base-Base interactions energy: -21.972 where: short stacking energy: -20.747 Base-Backbone interact. energy: -0.843 local terms energy: -57.372933 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: 2.188 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: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -86.672539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.672539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.672539 (E_RNA) where: Base-Base interactions energy: -26.810 where: short stacking energy: -24.773 Base-Backbone interact. energy: -1.722 local terms energy: -58.140923 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -9.487 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -2.329 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -271.446084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.446084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.446084 (E_RNA) where: Base-Base interactions energy: -181.795 where: short stacking energy: -72.171 Base-Backbone interact. energy: -1.040 local terms energy: -88.610958 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -21.890 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: 336 Temperature: 0.950000 Total energy: -223.791207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.791207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.791207 (E_RNA) where: Base-Base interactions energy: -139.255 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.909 local terms energy: -83.626942 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -16.074 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -216.456071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.456071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.456071 (E_RNA) where: Base-Base interactions energy: -130.154 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.001 local terms energy: -86.301607 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -21.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -211.701903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.701903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.701903 (E_RNA) where: Base-Base interactions energy: -143.509 where: short stacking energy: -60.831 Base-Backbone interact. energy: -0.146 local terms energy: -68.047067 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -14.355 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: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -197.708935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.708935 (E_RNA) where: Base-Base interactions energy: -119.720 where: short stacking energy: -61.620 Base-Backbone interact. energy: 0.809 local terms energy: -78.798482 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -15.547 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -13.097 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -193.043780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.043780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.043780 (E_RNA) where: Base-Base interactions energy: -118.983 where: short stacking energy: -57.539 Base-Backbone interact. energy: -0.002 local terms energy: -74.058552 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -16.415 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: 10 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -191.512511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.512511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.512511 (E_RNA) where: Base-Base interactions energy: -118.673 where: short stacking energy: -48.715 Base-Backbone interact. energy: 1.049 local terms energy: -73.888849 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.566 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -13.454 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: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -192.081723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.081723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.081723 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -53.326 Base-Backbone interact. energy: 0.017 local terms energy: -69.901308 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -12.244 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -94.222628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.222628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.222628 (E_RNA) where: Base-Base interactions energy: -36.074 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.126 local terms energy: -58.023021 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -90.374129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.374129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.374129 (E_RNA) where: Base-Base interactions energy: -39.149 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.321 local terms energy: -50.904381 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.457 flat angles P-C4'-P energy: 0.161 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -269.734779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.734779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.734779 (E_RNA) where: Base-Base interactions energy: -173.912 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.512 local terms energy: -95.310993 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -218.097319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.097319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.097319 (E_RNA) where: Base-Base interactions energy: -137.958 where: short stacking energy: -66.879 Base-Backbone interact. energy: -0.045 local terms energy: -80.094549 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -212.690965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.690965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.690965 (E_RNA) where: Base-Base interactions energy: -130.302 where: short stacking energy: -67.287 Base-Backbone interact. energy: 3.331 local terms energy: -85.720192 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -206.057170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.057170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057170 (E_RNA) where: Base-Base interactions energy: -128.299 where: short stacking energy: -66.015 Base-Backbone interact. energy: -0.423 local terms energy: -77.334382 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -193.761921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.761921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.761921 (E_RNA) where: Base-Base interactions energy: -116.746 where: short stacking energy: -55.067 Base-Backbone interact. energy: -0.536 local terms energy: -76.479450 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -197.230915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.230915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230915 (E_RNA) where: Base-Base interactions energy: -123.274 where: short stacking energy: -64.105 Base-Backbone interact. energy: -0.004 local terms energy: -73.952644 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -11.505 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -196.661285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.661285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.661285 (E_RNA) where: Base-Base interactions energy: -115.955 where: short stacking energy: -52.708 Base-Backbone interact. energy: -0.512 local terms energy: -80.194283 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -148.373109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.373109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.373109 (E_RNA) where: Base-Base interactions energy: -90.635 where: short stacking energy: -49.356 Base-Backbone interact. energy: -0.687 local terms energy: -57.051271 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -11.533 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -100.441194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.441194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.441194 (E_RNA) where: Base-Base interactions energy: -43.698 where: short stacking energy: -33.166 Base-Backbone interact. energy: -0.748 local terms energy: -55.995038 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -5.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -87.303484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.303484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.303484 (E_RNA) where: Base-Base interactions energy: -36.371 where: short stacking energy: -33.906 Base-Backbone interact. energy: -0.006 local terms energy: -50.926462 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -265.696075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.696075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.696075 (E_RNA) where: Base-Base interactions energy: -181.058 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.318 local terms energy: -84.319411 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -238.340186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.340186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.340186 (E_RNA) where: Base-Base interactions energy: -151.346 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.305 local terms energy: -86.689646 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -19.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -227.564125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.564125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.564125 (E_RNA) where: Base-Base interactions energy: -147.838 where: short stacking energy: -55.561 Base-Backbone interact. energy: -0.715 local terms energy: -79.011267 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -11.458 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -207.625989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.625989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.625989 (E_RNA) where: Base-Base interactions energy: -136.153 where: short stacking energy: -67.103 Base-Backbone interact. energy: -0.090 local terms energy: -71.382945 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -0.900 tors. eta vs tors. theta energy: -15.794 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: 5, replica: 10 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -207.432576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.432576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.432576 (E_RNA) where: Base-Base interactions energy: -130.697 where: short stacking energy: -69.682 Base-Backbone interact. energy: -0.273 local terms energy: -76.462489 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -14.014 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -185.702165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.702165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.702165 (E_RNA) where: Base-Base interactions energy: -117.058 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.690 local terms energy: -67.953512 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -10.077 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -186.383504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.383504 (E_RNA) where: Base-Base interactions energy: -110.019 where: short stacking energy: -43.421 Base-Backbone interact. energy: -0.596 local terms energy: -75.768396 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -10.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -174.655194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.655194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.655194 (E_RNA) where: Base-Base interactions energy: -101.989 where: short stacking energy: -48.818 Base-Backbone interact. energy: 1.602 local terms energy: -74.268079 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -11.788 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -12.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -91.934430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.934430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.934430 (E_RNA) where: Base-Base interactions energy: -41.836 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.239 local terms energy: -49.860135 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -10.388 flat angles P-C4'-P energy: -2.881 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -88.131470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.131470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.131470 (E_RNA) where: Base-Base interactions energy: -31.553 where: short stacking energy: -25.726 Base-Backbone interact. energy: 0.529 local terms energy: -57.108045 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -266.472378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.472378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.472378 (E_RNA) where: Base-Base interactions energy: -181.591 where: short stacking energy: -68.127 Base-Backbone interact. energy: -1.755 local terms energy: -83.126800 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -216.853644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.853644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.853644 (E_RNA) where: Base-Base interactions energy: -130.929 where: short stacking energy: -66.282 Base-Backbone interact. energy: -0.123 local terms energy: -85.801600 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -16.222 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: 339 Temperature: 1.000000 Total energy: -245.885639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.885639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.885639 (E_RNA) where: Base-Base interactions energy: -159.095 where: short stacking energy: -68.021 Base-Backbone interact. energy: -1.303 local terms energy: -85.488210 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -215.313501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.313501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.313501 (E_RNA) where: Base-Base interactions energy: -136.038 where: short stacking energy: -65.862 Base-Backbone interact. energy: -0.191 local terms energy: -79.084483 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -16.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -205.995759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.995759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.995759 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -62.723 Base-Backbone interact. energy: -0.140 local terms energy: -73.019834 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -14.165 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -194.481310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.481310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.481310 (E_RNA) where: Base-Base interactions energy: -130.806 where: short stacking energy: -60.799 Base-Backbone interact. energy: -0.438 local terms energy: -63.237493 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -11.263 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -14.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -196.782364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.782364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.782364 (E_RNA) where: Base-Base interactions energy: -129.836 where: short stacking energy: -59.337 Base-Backbone interact. energy: -0.211 local terms energy: -66.735801 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -174.584323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.584323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.584323 (E_RNA) where: Base-Base interactions energy: -104.060 where: short stacking energy: -46.185 Base-Backbone interact. energy: -0.121 local terms energy: -70.403588 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -12.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -94.154656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.154656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.154656 (E_RNA) where: Base-Base interactions energy: -36.819 where: short stacking energy: -29.846 Base-Backbone interact. energy: -0.222 local terms energy: -57.113283 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -93.451842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.451842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.451842 (E_RNA) where: Base-Base interactions energy: -38.924 where: short stacking energy: -30.830 Base-Backbone interact. energy: -0.546 local terms energy: -53.981575 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -263.095367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.095367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.095367 (E_RNA) where: Base-Base interactions energy: -175.559 where: short stacking energy: -64.377 Base-Backbone interact. energy: -0.100 local terms energy: -87.435766 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -216.868451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.868451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868451 (E_RNA) where: Base-Base interactions energy: -133.083 where: short stacking energy: -65.784 Base-Backbone interact. energy: -0.010 local terms energy: -83.775315 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -235.774284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.774284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.774284 (E_RNA) where: Base-Base interactions energy: -170.117 where: short stacking energy: -76.851 Base-Backbone interact. energy: 1.011 local terms energy: -66.668412 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -13.212 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -206.017779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.017779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.017779 (E_RNA) where: Base-Base interactions energy: -129.809 where: short stacking energy: -63.634 Base-Backbone interact. energy: -0.073 local terms energy: -76.135793 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -14.202 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -201.341366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.341366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.341366 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -57.314 Base-Backbone interact. energy: -0.181 local terms energy: -79.578769 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -13.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -198.041746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.041746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.041746 (E_RNA) where: Base-Base interactions energy: -116.428 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.119 local terms energy: -81.494921 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -19.104 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -193.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.185390 (E_RNA) where: Base-Base interactions energy: -115.630 where: short stacking energy: -47.600 Base-Backbone interact. energy: -0.149 local terms energy: -77.406107 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -181.533814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.533814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.533814 (E_RNA) where: Base-Base interactions energy: -111.208 where: short stacking energy: -57.272 Base-Backbone interact. energy: -0.424 local terms energy: -69.901254 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -96.366167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.366167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.366167 (E_RNA) where: Base-Base interactions energy: -34.882 where: short stacking energy: -35.882 Base-Backbone interact. energy: -0.409 local terms energy: -61.075891 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -5.938 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: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -98.985406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.985406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.985406 (E_RNA) where: Base-Base interactions energy: -37.519 where: short stacking energy: -32.756 Base-Backbone interact. energy: 0.290 local terms energy: -61.756806 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -269.577382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.577382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.577382 (E_RNA) where: Base-Base interactions energy: -187.386 where: short stacking energy: -69.622 Base-Backbone interact. energy: -0.603 local terms energy: -81.588374 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -19.146 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: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -240.955703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.955703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.955703 (E_RNA) where: Base-Base interactions energy: -153.432 where: short stacking energy: -72.602 Base-Backbone interact. energy: -0.850 local terms energy: -86.673467 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -20.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -220.111038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.111038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.111038 (E_RNA) where: Base-Base interactions energy: -145.510 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.475 local terms energy: -74.126552 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -17.909 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: 341 Temperature: 1.050000 Total energy: -201.483415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.483415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.483415 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.047 local terms energy: -77.052459 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -203.571024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.571024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.571024 (E_RNA) where: Base-Base interactions energy: -126.683 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.033 local terms energy: -76.854370 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -196.856298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.856298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.856298 (E_RNA) where: Base-Base interactions energy: -124.158 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.422 local terms energy: -72.276579 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -8.868 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -183.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.326853 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -62.576 Base-Backbone interact. energy: -0.726 local terms energy: -58.225000 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -9.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -181.230931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.230931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.230931 (E_RNA) where: Base-Base interactions energy: -114.571 where: short stacking energy: -46.224 Base-Backbone interact. energy: -0.190 local terms energy: -66.470310 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -8.254 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -96.142432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.142432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.142432 (E_RNA) where: Base-Base interactions energy: -50.315 where: short stacking energy: -41.356 Base-Backbone interact. energy: -0.084 local terms energy: -45.743167 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -7.358 tors. eta vs tors. theta energy: -6.600 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: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -96.021690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.021690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.021690 (E_RNA) where: Base-Base interactions energy: -48.875 where: short stacking energy: -21.804 Base-Backbone interact. energy: 2.043 local terms energy: -49.189369 where: bonds (distance) C4'-P energy: -10.145 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -10.404 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -266.367508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.367508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.367508 (E_RNA) where: Base-Base interactions energy: -180.426 where: short stacking energy: -74.231 Base-Backbone interact. energy: 0.934 local terms energy: -86.875926 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -235.164928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.164928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.164928 (E_RNA) where: Base-Base interactions energy: -152.830 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.448 local terms energy: -81.887379 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -22.336 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -214.489544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.489544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.489544 (E_RNA) where: Base-Base interactions energy: -134.995 where: short stacking energy: -59.113 Base-Backbone interact. energy: -0.428 local terms energy: -79.066431 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -211.158903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.158903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.158903 (E_RNA) where: Base-Base interactions energy: -134.850 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.775 local terms energy: -75.534562 where: bonds (distance) C4'-P energy: -13.228 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -19.876 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -199.065518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.065518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.065518 (E_RNA) where: Base-Base interactions energy: -121.353 where: short stacking energy: -66.107 Base-Backbone interact. energy: -0.146 local terms energy: -77.566229 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -204.356186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.356186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.356186 (E_RNA) where: Base-Base interactions energy: -129.061 where: short stacking energy: -54.615 Base-Backbone interact. energy: -0.265 local terms energy: -75.030819 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -14.276 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -199.157565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.157565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.157565 (E_RNA) where: Base-Base interactions energy: -121.324 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.239 local terms energy: -77.594734 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -16.942 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: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -178.205849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.205849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.205849 (E_RNA) where: Base-Base interactions energy: -113.448 where: short stacking energy: -50.433 Base-Backbone interact. energy: -0.439 local terms energy: -64.319318 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -14.373 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -11.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -93.704399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.704399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.704399 (E_RNA) where: Base-Base interactions energy: -38.264 where: short stacking energy: -25.821 Base-Backbone interact. energy: 0.090 local terms energy: -55.531034 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -12.124 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -91.333953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.333953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.333953 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -27.315 Base-Backbone interact. energy: -0.365 local terms energy: -46.363619 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -10.108 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -10.083 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: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -271.514716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.514716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.514716 (E_RNA) where: Base-Base interactions energy: -191.324 where: short stacking energy: -72.575 Base-Backbone interact. energy: -0.570 local terms energy: -79.620108 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -11.571 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -21.427 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: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -228.347122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.347122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347122 (E_RNA) where: Base-Base interactions energy: -141.567 where: short stacking energy: -75.169 Base-Backbone interact. energy: -0.106 local terms energy: -86.674677 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -17.629 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: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -231.091450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.091450 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -75.429 Base-Backbone interact. energy: -0.087 local terms energy: -85.621012 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -220.473555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.473555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.473555 (E_RNA) where: Base-Base interactions energy: -132.600 where: short stacking energy: -71.596 Base-Backbone interact. energy: -0.049 local terms energy: -87.824493 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -18.772 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -198.528942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.528942 (E_RNA) where: Base-Base interactions energy: -129.609 where: short stacking energy: -59.393 Base-Backbone interact. energy: -0.163 local terms energy: -68.757478 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -16.180 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: 343 Temperature: 1.150000 Total energy: -191.790221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.790221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.790221 (E_RNA) where: Base-Base interactions energy: -119.854 where: short stacking energy: -51.383 Base-Backbone interact. energy: -0.222 local terms energy: -71.713551 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -11.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -192.622606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.622606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.622606 (E_RNA) where: Base-Base interactions energy: -129.735 where: short stacking energy: -58.662 Base-Backbone interact. energy: 0.145 local terms energy: -63.032043 where: bonds (distance) C4'-P energy: -13.489 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -157.809375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.809375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.809375 (E_RNA) where: Base-Base interactions energy: -100.547 where: short stacking energy: -42.416 Base-Backbone interact. energy: -0.110 local terms energy: -57.152159 where: bonds (distance) C4'-P energy: -9.283 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -15.667 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -5.783 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -99.780406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.780406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.780406 (E_RNA) where: Base-Base interactions energy: -38.659 where: short stacking energy: -32.884 Base-Backbone interact. energy: 0.202 local terms energy: -61.323266 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -9.167 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -8.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -83.919520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.919520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.919520 (E_RNA) where: Base-Base interactions energy: -28.480 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.194 local terms energy: -55.245419 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -270.852884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.852884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.852884 (E_RNA) where: Base-Base interactions energy: -183.281 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.327 local terms energy: -87.244912 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -220.143496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.143496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.143496 (E_RNA) where: Base-Base interactions energy: -133.509 where: short stacking energy: -68.308 Base-Backbone interact. energy: -0.175 local terms energy: -86.459612 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -229.987773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.987773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.987773 (E_RNA) where: Base-Base interactions energy: -147.453 where: short stacking energy: -77.544 Base-Backbone interact. energy: -0.023 local terms energy: -82.511761 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -208.063907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.063907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.063907 (E_RNA) where: Base-Base interactions energy: -128.828 where: short stacking energy: -60.393 Base-Backbone interact. energy: -0.006 local terms energy: -79.230402 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -17.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -194.769458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.769458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.769458 (E_RNA) where: Base-Base interactions energy: -123.859 where: short stacking energy: -58.782 Base-Backbone interact. energy: -0.339 local terms energy: -70.571497 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -12.755 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: 6, replica: 10 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -189.435342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.435342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.435342 (E_RNA) where: Base-Base interactions energy: -118.808 where: short stacking energy: -53.164 Base-Backbone interact. energy: -0.035 local terms energy: -70.592488 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -7.925 tors. eta vs tors. theta energy: -12.684 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -180.926283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.926283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.926283 (E_RNA) where: Base-Base interactions energy: -109.788 where: short stacking energy: -42.897 Base-Backbone interact. energy: -0.374 local terms energy: -70.764828 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.840 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -190.704740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.704740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.704740 (E_RNA) where: Base-Base interactions energy: -118.314 where: short stacking energy: -54.962 Base-Backbone interact. energy: -0.233 local terms energy: -72.158084 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -93.968237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.968237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.968237 (E_RNA) where: Base-Base interactions energy: -39.561 where: short stacking energy: -40.561 Base-Backbone interact. energy: -0.473 local terms energy: -53.934986 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -86.466660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.466660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.466660 (E_RNA) where: Base-Base interactions energy: -36.877 where: short stacking energy: -22.156 Base-Backbone interact. energy: 0.915 local terms energy: -50.504317 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -267.068338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.068338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.068338 (E_RNA) where: Base-Base interactions energy: -179.394 where: short stacking energy: -63.175 Base-Backbone interact. energy: -0.633 local terms energy: -87.041319 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -16.901 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -228.193679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.193679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.193679 (E_RNA) where: Base-Base interactions energy: -143.900 where: short stacking energy: -74.594 Base-Backbone interact. energy: -0.587 local terms energy: -83.706933 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -230.340183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.340183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.340183 (E_RNA) where: Base-Base interactions energy: -144.536 where: short stacking energy: -71.622 Base-Backbone interact. energy: -0.770 local terms energy: -85.033461 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -17.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -194.805269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.805269 (E_RNA) where: Base-Base interactions energy: -121.118 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.014 local terms energy: -73.673277 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -12.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -209.829280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.829280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.829280 (E_RNA) where: Base-Base interactions energy: -133.521 where: short stacking energy: -69.287 Base-Backbone interact. energy: 0.437 local terms energy: -76.744809 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -186.896034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.896034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.896034 (E_RNA) where: Base-Base interactions energy: -114.711 where: short stacking energy: -51.079 Base-Backbone interact. energy: -0.483 local terms energy: -71.701690 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -186.948242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.948242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.948242 (E_RNA) where: Base-Base interactions energy: -117.353 where: short stacking energy: -51.792 Base-Backbone interact. energy: -0.030 local terms energy: -69.564495 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -9.499 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -180.359080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.359080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.359080 (E_RNA) where: Base-Base interactions energy: -121.152 where: short stacking energy: -59.305 Base-Backbone interact. energy: -0.090 local terms energy: -59.116511 where: bonds (distance) C4'-P energy: -10.158 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -12.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -93.947628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.947628 (E_RNA) where: Base-Base interactions energy: -34.310 where: short stacking energy: -25.513 Base-Backbone interact. energy: 0.822 local terms energy: -60.459423 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -3.163 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -91.086609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.086609 (E_RNA) where: Base-Base interactions energy: -28.562 where: short stacking energy: -20.348 Base-Backbone interact. energy: 0.425 local terms energy: -62.949608 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -2.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -275.278839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.278839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.278839 (E_RNA) where: Base-Base interactions energy: -187.909 where: short stacking energy: -77.029 Base-Backbone interact. energy: -0.818 local terms energy: -86.552123 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -232.333078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.333078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.333078 (E_RNA) where: Base-Base interactions energy: -144.245 where: short stacking energy: -66.807 Base-Backbone interact. energy: -1.308 local terms energy: -86.779878 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -20.765 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -203.843575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.843575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.843575 (E_RNA) where: Base-Base interactions energy: -124.964 where: short stacking energy: -59.617 Base-Backbone interact. energy: -0.264 local terms energy: -78.615418 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -213.974607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.974607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.974607 (E_RNA) where: Base-Base interactions energy: -136.764 where: short stacking energy: -60.857 Base-Backbone interact. energy: -0.628 local terms energy: -76.582408 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -205.179348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.179348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.179348 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.379 local terms energy: -77.760895 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -200.515891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.515891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.515891 (E_RNA) where: Base-Base interactions energy: -132.414 where: short stacking energy: -57.124 Base-Backbone interact. energy: -0.244 local terms energy: -67.857652 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -205.930254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.930254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.930254 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.288 local terms energy: -78.933143 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -178.682313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.682313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.682313 (E_RNA) where: Base-Base interactions energy: -108.679 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.035 local terms energy: -69.968530 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -13.573 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: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -90.290239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.290239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.290239 (E_RNA) where: Base-Base interactions energy: -32.417 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.121 local terms energy: -57.752379 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -85.507589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.507589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.507589 (E_RNA) where: Base-Base interactions energy: -26.629 where: short stacking energy: -19.558 Base-Backbone interact. energy: -0.290 local terms energy: -58.588923 where: bonds (distance) C4'-P energy: -10.979 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -12.372 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -274.327816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.327816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.327816 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.701 local terms energy: -86.250669 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -22.499 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -210.390923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.390923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.390923 (E_RNA) where: Base-Base interactions energy: -126.715 where: short stacking energy: -59.039 Base-Backbone interact. energy: 0.160 local terms energy: -83.835919 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -15.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -221.365583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.365583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.365583 (E_RNA) where: Base-Base interactions energy: -140.855 where: short stacking energy: -69.245 Base-Backbone interact. energy: -0.132 local terms energy: -80.378554 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -16.372 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: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -208.765566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.765566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.765566 (E_RNA) where: Base-Base interactions energy: -122.051 where: short stacking energy: -58.886 Base-Backbone interact. energy: -0.110 local terms energy: -86.604705 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -17.906 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: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -213.707695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.707695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.707695 (E_RNA) where: Base-Base interactions energy: -138.334 where: short stacking energy: -62.484 Base-Backbone interact. energy: -1.001 local terms energy: -74.371881 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -201.115969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.115969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.115969 (E_RNA) where: Base-Base interactions energy: -125.217 where: short stacking energy: -60.962 Base-Backbone interact. energy: 0.454 local terms energy: -76.352986 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -192.892308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.892308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.892308 (E_RNA) where: Base-Base interactions energy: -126.256 where: short stacking energy: -66.085 Base-Backbone interact. energy: -0.794 local terms energy: -65.842516 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -10.997 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -17.281 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -175.523388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.523388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.523388 (E_RNA) where: Base-Base interactions energy: -102.163 where: short stacking energy: -43.807 Base-Backbone interact. energy: 0.340 local terms energy: -73.699502 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -98.851992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.851992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.851992 (E_RNA) where: Base-Base interactions energy: -41.771 where: short stacking energy: -23.942 Base-Backbone interact. energy: 0.430 local terms energy: -57.510851 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -17.866 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -82.436247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.436247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.436247 (E_RNA) where: Base-Base interactions energy: -33.877 where: short stacking energy: -23.244 Base-Backbone interact. energy: 0.893 local terms energy: -49.452467 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -3.622 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: 4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -274.904701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.904701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.904701 (E_RNA) where: Base-Base interactions energy: -190.761 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.722 local terms energy: -83.421473 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -18.496 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -217.825047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.825047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.825047 (E_RNA) where: Base-Base interactions energy: -136.298 where: short stacking energy: -67.677 Base-Backbone interact. energy: -0.640 local terms energy: -80.886779 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -6.524 tors. eta vs tors. theta energy: -18.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -224.378473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.378473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.378473 (E_RNA) where: Base-Base interactions energy: -141.332 where: short stacking energy: -63.542 Base-Backbone interact. energy: 0.703 local terms energy: -83.749418 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -16.547 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: 348 Temperature: 1.050000 Total energy: -204.982514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.982514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.982514 (E_RNA) where: Base-Base interactions energy: -118.941 where: short stacking energy: -59.750 Base-Backbone interact. energy: 0.767 local terms energy: -86.809105 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -16.923 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -202.022441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.022441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.022441 (E_RNA) where: Base-Base interactions energy: -121.602 where: short stacking energy: -58.530 Base-Backbone interact. energy: -0.147 local terms energy: -80.273490 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -15.037 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: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -189.182051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.182051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.182051 (E_RNA) where: Base-Base interactions energy: -119.503 where: short stacking energy: -59.956 Base-Backbone interact. energy: -0.404 local terms energy: -69.275038 where: bonds (distance) C4'-P energy: -11.886 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -12.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -193.018956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.018956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.018956 (E_RNA) where: Base-Base interactions energy: -121.013 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.007 local terms energy: -71.998704 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -13.254 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -173.054781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.054781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.054781 (E_RNA) where: Base-Base interactions energy: -105.610 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.254 local terms energy: -67.191283 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -112.809563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809563 (E_RNA) where: Base-Base interactions energy: -53.384 where: short stacking energy: -28.456 Base-Backbone interact. energy: -0.105 local terms energy: -59.320884 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -1.158 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: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -91.392707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.392707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.392707 (E_RNA) where: Base-Base interactions energy: -22.615 where: short stacking energy: -22.615 Base-Backbone interact. energy: -0.254 local terms energy: -68.523497 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -2.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -269.755715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.755715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.755715 (E_RNA) where: Base-Base interactions energy: -178.774 where: short stacking energy: -77.295 Base-Backbone interact. energy: -0.516 local terms energy: -90.465814 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.253 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -22.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -231.987759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.987759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.987759 (E_RNA) where: Base-Base interactions energy: -144.992 where: short stacking energy: -82.345 Base-Backbone interact. energy: -0.028 local terms energy: -86.967210 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -217.005964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.005964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.005964 (E_RNA) where: Base-Base interactions energy: -142.755 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.626 local terms energy: -73.625477 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -211.249303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.249303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.249303 (E_RNA) where: Base-Base interactions energy: -134.016 where: short stacking energy: -71.515 Base-Backbone interact. energy: -0.312 local terms energy: -76.921789 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -202.674246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.674246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.674246 (E_RNA) where: Base-Base interactions energy: -123.503 where: short stacking energy: -49.296 Base-Backbone interact. energy: -0.808 local terms energy: -78.362908 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -190.230777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.230777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.230777 (E_RNA) where: Base-Base interactions energy: -110.698 where: short stacking energy: -55.948 Base-Backbone interact. energy: -0.125 local terms energy: -79.407832 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -190.535226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.535226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.535226 (E_RNA) where: Base-Base interactions energy: -131.546 where: short stacking energy: -61.752 Base-Backbone interact. energy: 2.299 local terms energy: -61.288092 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -190.540283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.540283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.540283 (E_RNA) where: Base-Base interactions energy: -130.920 where: short stacking energy: -52.536 Base-Backbone interact. energy: 0.079 local terms energy: -59.699042 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -14.299 flat angles C4'-P-C4' energy: -3.471 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -88.739697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.739697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.739697 (E_RNA) where: Base-Base interactions energy: -27.994 where: short stacking energy: -22.456 Base-Backbone interact. energy: -0.982 local terms energy: -59.763928 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -101.269704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.269704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.269704 (E_RNA) where: Base-Base interactions energy: -48.261 where: short stacking energy: -30.487 Base-Backbone interact. energy: -0.631 local terms energy: -52.377997 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -12.514 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -268.784937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.784937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.784937 (E_RNA) where: Base-Base interactions energy: -176.728 where: short stacking energy: -74.120 Base-Backbone interact. energy: -0.461 local terms energy: -91.596677 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -223.074501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.074501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.074501 (E_RNA) where: Base-Base interactions energy: -149.436 where: short stacking energy: -70.130 Base-Backbone interact. energy: -0.318 local terms energy: -73.319605 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -18.759 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: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -212.938711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938711 (E_RNA) where: Base-Base interactions energy: -129.053 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.067 local terms energy: -83.819196 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -203.431194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.431194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.431194 (E_RNA) where: Base-Base interactions energy: -126.563 where: short stacking energy: -66.724 Base-Backbone interact. energy: -0.052 local terms energy: -76.816193 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -205.945537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.945537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.945537 (E_RNA) where: Base-Base interactions energy: -122.327 where: short stacking energy: -58.880 Base-Backbone interact. energy: -0.920 local terms energy: -82.698707 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -197.502138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.502138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.502138 (E_RNA) where: Base-Base interactions energy: -119.998 where: short stacking energy: -63.365 Base-Backbone interact. energy: -0.112 local terms energy: -77.392300 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -191.212021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.212021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.212021 (E_RNA) where: Base-Base interactions energy: -125.060 where: short stacking energy: -61.071 Base-Backbone interact. energy: -0.198 local terms energy: -65.953290 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -10.770 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -188.470342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.470342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.470342 (E_RNA) where: Base-Base interactions energy: -117.681 where: short stacking energy: -60.571 Base-Backbone interact. energy: -0.180 local terms energy: -70.609563 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -104.183281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.183281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.183281 (E_RNA) where: Base-Base interactions energy: -48.624 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.225 local terms energy: -55.334345 where: bonds (distance) C4'-P energy: -11.030 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -2.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -87.262054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.262054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.262054 (E_RNA) where: Base-Base interactions energy: -29.118 where: short stacking energy: -27.139 Base-Backbone interact. energy: -0.174 local terms energy: -57.970304 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -272.575742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.575742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.575742 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -77.413 Base-Backbone interact. energy: -0.410 local terms energy: -89.861631 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -23.008 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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -231.342238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.342238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.342238 (E_RNA) where: Base-Base interactions energy: -157.105 where: short stacking energy: -74.080 Base-Backbone interact. energy: -0.007 local terms energy: -74.230958 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -19.484 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: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -225.371395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.371395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.371395 (E_RNA) where: Base-Base interactions energy: -142.297 where: short stacking energy: -73.949 Base-Backbone interact. energy: -0.042 local terms energy: -83.032920 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -202.454531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.454531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.454531 (E_RNA) where: Base-Base interactions energy: -124.854 where: short stacking energy: -53.201 Base-Backbone interact. energy: -0.036 local terms energy: -77.564088 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -201.334177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.334177 (E_RNA) where: Base-Base interactions energy: -135.852 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.192 local terms energy: -65.290432 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -189.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.093817 (E_RNA) where: Base-Base interactions energy: -114.662 where: short stacking energy: -55.017 Base-Backbone interact. energy: -0.541 local terms energy: -73.890239 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -204.767172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.767172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.767172 (E_RNA) where: Base-Base interactions energy: -127.687 where: short stacking energy: -60.020 Base-Backbone interact. energy: 2.458 local terms energy: -79.537928 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -12.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -176.491601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.491601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.491601 (E_RNA) where: Base-Base interactions energy: -109.356 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.117 local terms energy: -67.018345 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -14.121 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: 351 Temperature: 1.300000 Total energy: -120.524472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.524472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.524472 (E_RNA) where: Base-Base interactions energy: -61.092 where: short stacking energy: -30.975 Base-Backbone interact. energy: -0.222 local terms energy: -59.209785 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: 0.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -84.900272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.900272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.900272 (E_RNA) where: Base-Base interactions energy: -37.003 where: short stacking energy: -37.003 Base-Backbone interact. energy: -0.068 local terms energy: -47.828896 where: bonds (distance) C4'-P energy: -14.444 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -2.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -274.715501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.715501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.715501 (E_RNA) where: Base-Base interactions energy: -185.839 where: short stacking energy: -78.263 Base-Backbone interact. energy: -0.696 local terms energy: -88.180504 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -226.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.708887 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.006 local terms energy: -77.715679 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -212.503885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.503885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.503885 (E_RNA) where: Base-Base interactions energy: -130.771 where: short stacking energy: -66.813 Base-Backbone interact. energy: -0.020 local terms energy: -81.712630 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: -16.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -215.353737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.353737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.353737 (E_RNA) where: Base-Base interactions energy: -128.992 where: short stacking energy: -65.400 Base-Backbone interact. energy: -0.466 local terms energy: -85.896287 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -199.177288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.177288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.177288 (E_RNA) where: Base-Base interactions energy: -120.481 where: short stacking energy: -59.555 Base-Backbone interact. energy: -0.371 local terms energy: -78.324648 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -192.307530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.307530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.307530 (E_RNA) where: Base-Base interactions energy: -120.248 where: short stacking energy: -45.593 Base-Backbone interact. energy: -0.081 local terms energy: -71.979001 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -188.159004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.159004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.159004 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -52.050 Base-Backbone interact. energy: 0.401 local terms energy: -60.227549 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -10.385 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -13.789 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: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -184.324474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.324474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.324474 (E_RNA) where: Base-Base interactions energy: -120.358 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.315 local terms energy: -63.652133 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -14.792 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -95.552266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.552266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.552266 (E_RNA) where: Base-Base interactions energy: -34.264 where: short stacking energy: -24.850 Base-Backbone interact. energy: -0.083 local terms energy: -61.205550 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -8.910 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -7.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -93.686029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.686029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.686029 (E_RNA) where: Base-Base interactions energy: -32.221 where: short stacking energy: -28.878 Base-Backbone interact. energy: -1.339 local terms energy: -60.126945 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -269.248062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.248062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.248062 (E_RNA) where: Base-Base interactions energy: -186.458 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.367 local terms energy: -82.423182 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -23.197 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -231.161463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.161463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161463 (E_RNA) where: Base-Base interactions energy: -142.743 where: short stacking energy: -74.779 Base-Backbone interact. energy: 0.908 local terms energy: -89.326274 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -237.505157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.505157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.505157 (E_RNA) where: Base-Base interactions energy: -157.790 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.533 local terms energy: -79.182475 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -208.055016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.055016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.055016 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.012 local terms energy: -77.783134 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -198.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.838145 (E_RNA) where: Base-Base interactions energy: -115.337 where: short stacking energy: -58.086 Base-Backbone interact. energy: -0.392 local terms energy: -83.108341 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -18.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -203.964116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.964116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.964116 (E_RNA) where: Base-Base interactions energy: -139.194 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.572 local terms energy: -64.198723 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -193.147476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.147476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.147476 (E_RNA) where: Base-Base interactions energy: -117.249 where: short stacking energy: -47.059 Base-Backbone interact. energy: -1.154 local terms energy: -74.744528 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -180.755306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.755306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.755306 (E_RNA) where: Base-Base interactions energy: -117.980 where: short stacking energy: -49.118 Base-Backbone interact. energy: -0.258 local terms energy: -62.516985 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -10.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -94.152831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.152831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.152831 (E_RNA) where: Base-Base interactions energy: -29.513 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.309 local terms energy: -64.330768 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -93.728301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.728301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.728301 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -34.771 Base-Backbone interact. energy: -0.204 local terms energy: -55.809971 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -259.042847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.042847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.042847 (E_RNA) where: Base-Base interactions energy: -180.783 where: short stacking energy: -69.574 Base-Backbone interact. energy: -0.307 local terms energy: -77.952149 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -17.113 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -231.277667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.277667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.277667 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -70.448 Base-Backbone interact. energy: -0.237 local terms energy: -91.770682 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -211.429033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.429033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.429033 (E_RNA) where: Base-Base interactions energy: -132.476 where: short stacking energy: -65.299 Base-Backbone interact. energy: -1.010 local terms energy: -77.942769 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -215.314406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.314406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314406 (E_RNA) where: Base-Base interactions energy: -148.950 where: short stacking energy: -66.714 Base-Backbone interact. energy: -0.068 local terms energy: -66.295869 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -9.826 flat angles C4'-P-C4' energy: -17.765 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -17.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -221.511709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.511709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.511709 (E_RNA) where: Base-Base interactions energy: -139.394 where: short stacking energy: -58.578 Base-Backbone interact. energy: 0.141 local terms energy: -82.259183 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -18.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -205.249501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.249501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.249501 (E_RNA) where: Base-Base interactions energy: -125.835 where: short stacking energy: -60.067 Base-Backbone interact. energy: -0.256 local terms energy: -79.158684 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -14.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -183.094899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.094899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.094899 (E_RNA) where: Base-Base interactions energy: -109.764 where: short stacking energy: -54.606 Base-Backbone interact. energy: -0.137 local terms energy: -73.193785 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -188.955443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.955443 (E_RNA) where: Base-Base interactions energy: -114.578 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.195 local terms energy: -74.182477 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -112.580268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.580268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.580268 (E_RNA) where: Base-Base interactions energy: -57.024 where: short stacking energy: -28.847 Base-Backbone interact. energy: 0.201 local terms energy: -55.757076 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -2.803 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: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -89.403375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.403375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.403375 (E_RNA) where: Base-Base interactions energy: -32.930 where: short stacking energy: -22.250 Base-Backbone interact. energy: -0.575 local terms energy: -55.898053 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: 1.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -276.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.035364 (E_RNA) where: Base-Base interactions energy: -183.738 where: short stacking energy: -77.139 Base-Backbone interact. energy: -0.558 local terms energy: -91.740017 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -226.788241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.788241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.788241 (E_RNA) where: Base-Base interactions energy: -137.588 where: short stacking energy: -62.161 Base-Backbone interact. energy: -0.713 local terms energy: -88.486975 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -216.740677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.740677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.740677 (E_RNA) where: Base-Base interactions energy: -135.182 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.123 local terms energy: -81.434957 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -18.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -218.546759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.546759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.546759 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -64.694 Base-Backbone interact. energy: -0.092 local terms energy: -68.378476 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -11.919 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: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -212.579621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.579621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.579621 (E_RNA) where: Base-Base interactions energy: -144.617 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.834 local terms energy: -67.127974 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -196.939235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.939235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.939235 (E_RNA) where: Base-Base interactions energy: -119.602 where: short stacking energy: -58.714 Base-Backbone interact. energy: 0.349 local terms energy: -77.686344 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -15.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -192.473319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.473319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.473319 (E_RNA) where: Base-Base interactions energy: -116.004 where: short stacking energy: -57.081 Base-Backbone interact. energy: -0.208 local terms energy: -76.261473 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -11.912 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -171.826090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.826090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.826090 (E_RNA) where: Base-Base interactions energy: -111.092 where: short stacking energy: -48.934 Base-Backbone interact. energy: -0.302 local terms energy: -60.432320 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -137.168464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.168464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.168464 (E_RNA) where: Base-Base interactions energy: -80.878 where: short stacking energy: -33.024 Base-Backbone interact. energy: -0.597 local terms energy: -55.693195 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -10.403 flat angles P-C4'-P energy: -11.711 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: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -97.014406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.014406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.014406 (E_RNA) where: Base-Base interactions energy: -29.438 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.024 local terms energy: -67.552278 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -3.489 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: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -276.059057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.059057 (E_RNA) where: Base-Base interactions energy: -182.772 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.204 local terms energy: -93.083327 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -222.563956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.563956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.563956 (E_RNA) where: Base-Base interactions energy: -138.747 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.124 local terms energy: -83.693445 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -20.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -230.654652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.654652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.654652 (E_RNA) where: Base-Base interactions energy: -159.175 where: short stacking energy: -70.234 Base-Backbone interact. energy: -1.034 local terms energy: -70.445805 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -14.034 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: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -221.044822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.044822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.044822 (E_RNA) where: Base-Base interactions energy: -144.150 where: short stacking energy: -64.053 Base-Backbone interact. energy: -0.103 local terms energy: -76.791326 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -10.698 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: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -200.851600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.851600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.851600 (E_RNA) where: Base-Base interactions energy: -123.680 where: short stacking energy: -66.325 Base-Backbone interact. energy: -0.145 local terms energy: -77.026507 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -19.553 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: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -199.341407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.341407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.341407 (E_RNA) where: Base-Base interactions energy: -129.608 where: short stacking energy: -53.446 Base-Backbone interact. energy: -0.141 local terms energy: -69.591910 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -203.307754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.307754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.307754 (E_RNA) where: Base-Base interactions energy: -123.430 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.800 local terms energy: -79.077467 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -178.895157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.895157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.895157 (E_RNA) where: Base-Base interactions energy: -110.375 where: short stacking energy: -46.167 Base-Backbone interact. energy: -0.431 local terms energy: -68.089368 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -8.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -163.647675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.647675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.647675 (E_RNA) where: Base-Base interactions energy: -98.901 where: short stacking energy: -43.710 Base-Backbone interact. energy: 1.301 local terms energy: -66.047696 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -89.846757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.846757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.846757 (E_RNA) where: Base-Base interactions energy: -36.337 where: short stacking energy: -25.619 Base-Backbone interact. energy: -0.231 local terms energy: -53.278552 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.903 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -272.307240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.307240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.307240 (E_RNA) where: Base-Base interactions energy: -185.307 where: short stacking energy: -69.419 Base-Backbone interact. energy: -0.928 local terms energy: -86.071810 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -12.435 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: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -238.670314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.670314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.670314 (E_RNA) where: Base-Base interactions energy: -151.872 where: short stacking energy: -73.855 Base-Backbone interact. energy: -0.433 local terms energy: -86.365060 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -214.819797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.819797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.819797 (E_RNA) where: Base-Base interactions energy: -135.755 where: short stacking energy: -58.195 Base-Backbone interact. energy: 0.868 local terms energy: -79.932660 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -14.516 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -202.444256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.444256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.444256 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.033 local terms energy: -77.598598 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -203.374344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.374344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.374344 (E_RNA) where: Base-Base interactions energy: -123.738 where: short stacking energy: -59.482 Base-Backbone interact. energy: -0.221 local terms energy: -79.414815 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -14.096 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: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -195.486325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.486325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.486325 (E_RNA) where: Base-Base interactions energy: -124.709 where: short stacking energy: -52.199 Base-Backbone interact. energy: 0.219 local terms energy: -70.996218 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -204.782761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.782761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.782761 (E_RNA) where: Base-Base interactions energy: -122.857 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.230 local terms energy: -81.694859 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -188.445116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.445116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.445116 (E_RNA) where: Base-Base interactions energy: -121.548 where: short stacking energy: -52.339 Base-Backbone interact. energy: -0.113 local terms energy: -66.784071 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -174.337106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.337106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.337106 (E_RNA) where: Base-Base interactions energy: -100.613 where: short stacking energy: -44.389 Base-Backbone interact. energy: -0.126 local terms energy: -73.598297 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -86.975301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.975301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.975301 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -31.723 Base-Backbone interact. energy: -0.458 local terms energy: -54.624761 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -3.385 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: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -264.311212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.311212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.311212 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.597 local terms energy: -90.338541 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -220.393316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.393316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.393316 (E_RNA) where: Base-Base interactions energy: -135.081 where: short stacking energy: -64.628 Base-Backbone interact. energy: -1.241 local terms energy: -84.070980 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -225.485652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.485652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.485652 (E_RNA) where: Base-Base interactions energy: -141.631 where: short stacking energy: -71.573 Base-Backbone interact. energy: -0.179 local terms energy: -83.675956 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -216.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.874493 (E_RNA) where: Base-Base interactions energy: -131.061 where: short stacking energy: -74.946 Base-Backbone interact. energy: -0.172 local terms energy: -85.641846 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -197.619309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.619309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.619309 (E_RNA) where: Base-Base interactions energy: -124.955 where: short stacking energy: -49.757 Base-Backbone interact. energy: 0.100 local terms energy: -72.764693 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -11.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -192.067367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.067367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.067367 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -58.420 Base-Backbone interact. energy: -1.166 local terms energy: -68.949020 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -194.865514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865514 (E_RNA) where: Base-Base interactions energy: -121.318 where: short stacking energy: -56.859 Base-Backbone interact. energy: -0.024 local terms energy: -73.523738 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -13.820 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: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -183.432245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.432245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.432245 (E_RNA) where: Base-Base interactions energy: -116.489 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.744 local terms energy: -66.199710 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -160.588115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.588115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.588115 (E_RNA) where: Base-Base interactions energy: -87.931 where: short stacking energy: -42.660 Base-Backbone interact. energy: -0.013 local terms energy: -72.644378 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -82.528282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.528282 (E_RNA) where: Base-Base interactions energy: -22.978 where: short stacking energy: -19.326 Base-Backbone interact. energy: -1.227 local terms energy: -58.323266 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -12.500 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: 1.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -275.601785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.601785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.601785 (E_RNA) where: Base-Base interactions energy: -185.474 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.669 local terms energy: -89.458845 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -20.767 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: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -216.701381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.701381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.701381 (E_RNA) where: Base-Base interactions energy: -141.090 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.044 local terms energy: -75.567447 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -14.885 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -215.898095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.898095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.898095 (E_RNA) where: Base-Base interactions energy: -131.768 where: short stacking energy: -67.999 Base-Backbone interact. energy: -0.432 local terms energy: -83.697755 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -18.677 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: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -206.571936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.571936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571936 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -73.172 Base-Backbone interact. energy: 0.132 local terms energy: -66.423820 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -8.736 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -199.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.534914 (E_RNA) where: Base-Base interactions energy: -120.212 where: short stacking energy: -65.078 Base-Backbone interact. energy: -0.118 local terms energy: -79.204114 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -13.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -193.266914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.266914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.266914 (E_RNA) where: Base-Base interactions energy: -119.265 where: short stacking energy: -54.375 Base-Backbone interact. energy: 1.005 local terms energy: -75.006906 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -10.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -192.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.071880 (E_RNA) where: Base-Base interactions energy: -115.460 where: short stacking energy: -52.607 Base-Backbone interact. energy: -0.114 local terms energy: -76.497716 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -168.390040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.390040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.390040 (E_RNA) where: Base-Base interactions energy: -108.365 where: short stacking energy: -47.390 Base-Backbone interact. energy: -0.894 local terms energy: -59.130602 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -169.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.679483 (E_RNA) where: Base-Base interactions energy: -106.443 where: short stacking energy: -48.154 Base-Backbone interact. energy: -0.074 local terms energy: -63.162435 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -6.469 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: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -85.128960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.128960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.128960 (E_RNA) where: Base-Base interactions energy: -23.360 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.135 local terms energy: -61.634259 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -272.029687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.029687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.029687 (E_RNA) where: Base-Base interactions energy: -188.120 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.340 local terms energy: -83.568972 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -22.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -220.267645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.267645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.267645 (E_RNA) where: Base-Base interactions energy: -146.770 where: short stacking energy: -64.374 Base-Backbone interact. energy: -0.042 local terms energy: -73.455685 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -16.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -215.276113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.276113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.276113 (E_RNA) where: Base-Base interactions energy: -136.427 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.790 local terms energy: -78.058965 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -202.733221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.733221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.733221 (E_RNA) where: Base-Base interactions energy: -128.901 where: short stacking energy: -66.044 Base-Backbone interact. energy: 0.422 local terms energy: -74.254444 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -11.241 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -204.560067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.560067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.560067 (E_RNA) where: Base-Base interactions energy: -128.308 where: short stacking energy: -60.931 Base-Backbone interact. energy: -0.203 local terms energy: -76.049664 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -198.939649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.939649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.939649 (E_RNA) where: Base-Base interactions energy: -121.647 where: short stacking energy: -67.050 Base-Backbone interact. energy: -0.087 local terms energy: -77.205816 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -186.515428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.515428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.515428 (E_RNA) where: Base-Base interactions energy: -127.999 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.352 local terms energy: -58.164578 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -10.496 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -11.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -181.102420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.102420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.102420 (E_RNA) where: Base-Base interactions energy: -112.315 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.313 local terms energy: -68.474329 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -173.130363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.130363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.130363 (E_RNA) where: Base-Base interactions energy: -111.727 where: short stacking energy: -58.094 Base-Backbone interact. energy: -0.677 local terms energy: -60.725870 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -11.513 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -84.307845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.307845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.307845 (E_RNA) where: Base-Base interactions energy: -26.152 where: short stacking energy: -23.883 Base-Backbone interact. energy: -0.228 local terms energy: -57.927775 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -8.060 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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -267.010887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.010887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.010887 (E_RNA) where: Base-Base interactions energy: -181.979 where: short stacking energy: -75.254 Base-Backbone interact. energy: -1.290 local terms energy: -83.742067 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -227.484032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.484032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.484032 (E_RNA) where: Base-Base interactions energy: -144.959 where: short stacking energy: -73.293 Base-Backbone interact. energy: -2.007 local terms energy: -80.517206 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -212.465275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.465275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.465275 (E_RNA) where: Base-Base interactions energy: -149.793 where: short stacking energy: -66.330 Base-Backbone interact. energy: -0.121 local terms energy: -62.551710 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -206.969255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969255 (E_RNA) where: Base-Base interactions energy: -130.391 where: short stacking energy: -62.300 Base-Backbone interact. energy: 0.949 local terms energy: -77.526747 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -15.241 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: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -198.290783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.290783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.290783 (E_RNA) where: Base-Base interactions energy: -122.052 where: short stacking energy: -60.099 Base-Backbone interact. energy: -0.169 local terms energy: -76.070097 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -189.201501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.201501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.201501 (E_RNA) where: Base-Base interactions energy: -117.240 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.301 local terms energy: -71.660197 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -193.778795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.778795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.778795 (E_RNA) where: Base-Base interactions energy: -124.699 where: short stacking energy: -56.651 Base-Backbone interact. energy: -0.101 local terms energy: -68.978233 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -184.483828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483828 (E_RNA) where: Base-Base interactions energy: -115.810 where: short stacking energy: -55.509 Base-Backbone interact. energy: 0.374 local terms energy: -69.047768 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -11.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -153.354653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.354653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.354653 (E_RNA) where: Base-Base interactions energy: -87.159 where: short stacking energy: -42.188 Base-Backbone interact. energy: -0.550 local terms energy: -65.644992 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -95.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.377843 (E_RNA) where: Base-Base interactions energy: -40.357 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.265 local terms energy: -54.755673 where: bonds (distance) C4'-P energy: -18.205 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: 1.621 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -272.949490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.949490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.949490 (E_RNA) where: Base-Base interactions energy: -184.064 where: short stacking energy: -71.488 Base-Backbone interact. energy: -0.655 local terms energy: -88.230423 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -22.092 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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -228.533250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.533250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.533250 (E_RNA) where: Base-Base interactions energy: -152.980 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.007 local terms energy: -75.546935 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -20.982 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -219.562737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.562737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.562737 (E_RNA) where: Base-Base interactions energy: -142.734 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.571 local terms energy: -76.258682 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -17.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -215.998347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.998347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.998347 (E_RNA) where: Base-Base interactions energy: -132.613 where: short stacking energy: -60.684 Base-Backbone interact. energy: -0.308 local terms energy: -83.076989 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -16.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -202.085975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.085975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.085975 (E_RNA) where: Base-Base interactions energy: -130.042 where: short stacking energy: -65.111 Base-Backbone interact. energy: -0.165 local terms energy: -71.878541 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -191.946082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.946082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.946082 (E_RNA) where: Base-Base interactions energy: -114.662 where: short stacking energy: -54.009 Base-Backbone interact. energy: -0.099 local terms energy: -77.184687 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -10.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -191.150839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.150839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.150839 (E_RNA) where: Base-Base interactions energy: -120.832 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.031 local terms energy: -70.288479 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -18.855 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -181.057242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.057242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.057242 (E_RNA) where: Base-Base interactions energy: -118.533 where: short stacking energy: -59.484 Base-Backbone interact. energy: -0.232 local terms energy: -62.291897 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -169.168520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.168520 (E_RNA) where: Base-Base interactions energy: -105.209 where: short stacking energy: -51.949 Base-Backbone interact. energy: -0.091 local terms energy: -63.868989 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -90.141903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.141903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.141903 (E_RNA) where: Base-Base interactions energy: -27.727 where: short stacking energy: -20.324 Base-Backbone interact. energy: -0.121 local terms energy: -62.293123 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -269.835660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835660 (E_RNA) where: Base-Base interactions energy: -182.653 where: short stacking energy: -78.777 Base-Backbone interact. energy: -0.740 local terms energy: -86.442419 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -229.549661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.549661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.549661 (E_RNA) where: Base-Base interactions energy: -145.920 where: short stacking energy: -65.896 Base-Backbone interact. energy: -0.059 local terms energy: -83.570798 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -214.864222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.864222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.864222 (E_RNA) where: Base-Base interactions energy: -139.702 where: short stacking energy: -68.444 Base-Backbone interact. energy: -1.320 local terms energy: -73.842395 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -11.298 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -198.650076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.650076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.650076 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -63.549 Base-Backbone interact. energy: 1.495 local terms energy: -74.475589 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -208.427316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.427316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.427316 (E_RNA) where: Base-Base interactions energy: -133.974 where: short stacking energy: -63.310 Base-Backbone interact. energy: -0.207 local terms energy: -74.246943 where: bonds (distance) C4'-P energy: -12.946 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -17.219 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -195.685349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.685349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.685349 (E_RNA) where: Base-Base interactions energy: -120.975 where: short stacking energy: -52.707 Base-Backbone interact. energy: -0.876 local terms energy: -73.834699 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -207.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.457276 (E_RNA) where: Base-Base interactions energy: -127.251 where: short stacking energy: -62.952 Base-Backbone interact. energy: -0.895 local terms energy: -79.311254 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -189.464535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.464535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.464535 (E_RNA) where: Base-Base interactions energy: -131.243 where: short stacking energy: -61.608 Base-Backbone interact. energy: -0.352 local terms energy: -57.869698 where: bonds (distance) C4'-P energy: -10.031 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -10.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -176.831139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.831139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.831139 (E_RNA) where: Base-Base interactions energy: -112.780 where: short stacking energy: -68.015 Base-Backbone interact. energy: -0.090 local terms energy: -63.961071 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -111.761648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761648 (E_RNA) where: Base-Base interactions energy: -58.850 where: short stacking energy: -26.708 Base-Backbone interact. energy: 0.222 local terms energy: -53.133745 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -270.818872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.818872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.818872 (E_RNA) where: Base-Base interactions energy: -175.471 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.591 local terms energy: -94.757067 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -219.303271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.303271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.303271 (E_RNA) where: Base-Base interactions energy: -140.115 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.100 local terms energy: -79.088394 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -16.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -197.757415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.757415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.757415 (E_RNA) where: Base-Base interactions energy: -133.180 where: short stacking energy: -57.008 Base-Backbone interact. energy: -0.657 local terms energy: -63.920088 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -217.559111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.559111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.559111 (E_RNA) where: Base-Base interactions energy: -136.224 where: short stacking energy: -64.331 Base-Backbone interact. energy: -1.172 local terms energy: -80.162657 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -193.078700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.078700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.078700 (E_RNA) where: Base-Base interactions energy: -123.826 where: short stacking energy: -56.749 Base-Backbone interact. energy: -0.319 local terms energy: -68.933462 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -12.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -201.267956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.267956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.267956 (E_RNA) where: Base-Base interactions energy: -119.509 where: short stacking energy: -61.271 Base-Backbone interact. energy: -0.953 local terms energy: -80.805909 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -20.534 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -196.793192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.793192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.793192 (E_RNA) where: Base-Base interactions energy: -119.992 where: short stacking energy: -62.278 Base-Backbone interact. energy: -1.250 local terms energy: -75.551248 where: bonds (distance) C4'-P energy: -9.622 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -185.995551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.995551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.995551 (E_RNA) where: Base-Base interactions energy: -120.556 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.163 local terms energy: -65.276819 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -2.017 tors. eta vs tors. theta energy: -14.989 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -184.972647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.972647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.972647 (E_RNA) where: Base-Base interactions energy: -112.342 where: short stacking energy: -56.594 Base-Backbone interact. energy: 0.477 local terms energy: -73.107771 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -96.338927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.338927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.338927 (E_RNA) where: Base-Base interactions energy: -40.364 where: short stacking energy: -28.588 Base-Backbone interact. energy: -0.014 local terms energy: -55.961207 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -269.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.835068 (E_RNA) where: Base-Base interactions energy: -181.796 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.632 local terms energy: -87.407095 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -212.208044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.208044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.208044 (E_RNA) where: Base-Base interactions energy: -132.315 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.199 local terms energy: -79.694045 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -219.192087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.192087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.192087 (E_RNA) where: Base-Base interactions energy: -140.939 where: short stacking energy: -62.992 Base-Backbone interact. energy: 0.162 local terms energy: -78.415516 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -13.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -211.258939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.258939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.258939 (E_RNA) where: Base-Base interactions energy: -141.330 where: short stacking energy: -59.210 Base-Backbone interact. energy: -0.018 local terms energy: -69.910745 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -15.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -200.242813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.242813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.242813 (E_RNA) where: Base-Base interactions energy: -136.618 where: short stacking energy: -56.819 Base-Backbone interact. energy: -0.076 local terms energy: -63.548743 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -200.185741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.185741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.185741 (E_RNA) where: Base-Base interactions energy: -134.170 where: short stacking energy: -66.478 Base-Backbone interact. energy: -0.108 local terms energy: -65.907902 where: bonds (distance) C4'-P energy: -10.888 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -18.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -189.245346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.245346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.245346 (E_RNA) where: Base-Base interactions energy: -107.882 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.518 local terms energy: -80.845112 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -200.933862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.933862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.933862 (E_RNA) where: Base-Base interactions energy: -121.707 where: short stacking energy: -64.629 Base-Backbone interact. energy: -0.285 local terms energy: -78.942058 where: bonds (distance) C4'-P energy: -9.920 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -19.224 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -177.039262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.039262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.039262 (E_RNA) where: Base-Base interactions energy: -110.810 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.323 local terms energy: -65.905839 where: bonds (distance) C4'-P energy: -7.963 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -11.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -138.071145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.071145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.071145 (E_RNA) where: Base-Base interactions energy: -77.847 where: short stacking energy: -33.356 Base-Backbone interact. energy: -0.845 local terms energy: -59.379274 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -5.535 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: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -264.693524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.693524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.693524 (E_RNA) where: Base-Base interactions energy: -172.550 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.522 local terms energy: -91.621882 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -225.401825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.401825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.401825 (E_RNA) where: Base-Base interactions energy: -142.835 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.047 local terms energy: -82.519863 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -19.987 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -205.093933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.093933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.093933 (E_RNA) where: Base-Base interactions energy: -120.589 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.096 local terms energy: -84.409356 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -203.502445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.502445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.502445 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -62.338 Base-Backbone interact. energy: -0.213 local terms energy: -79.507507 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -19.394 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -201.875498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.875498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.875498 (E_RNA) where: Base-Base interactions energy: -125.046 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.051 local terms energy: -76.778685 where: bonds (distance) C4'-P energy: -11.551 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -204.138095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.138095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138095 (E_RNA) where: Base-Base interactions energy: -134.612 where: short stacking energy: -60.172 Base-Backbone interact. energy: -0.115 local terms energy: -69.410383 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -2.823 tors. eta vs tors. theta energy: -15.279 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: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -209.759360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.759360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.759360 (E_RNA) where: Base-Base interactions energy: -136.440 where: short stacking energy: -73.356 Base-Backbone interact. energy: -0.006 local terms energy: -73.313502 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -190.561075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.561075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.561075 (E_RNA) where: Base-Base interactions energy: -114.964 where: short stacking energy: -58.456 Base-Backbone interact. energy: 1.755 local terms energy: -77.352541 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -15.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -94.211287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.211287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.211287 (E_RNA) where: Base-Base interactions energy: -37.973 where: short stacking energy: -30.788 Base-Backbone interact. energy: 2.657 local terms energy: -58.895323 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -13.153 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -3.613 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: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -90.762686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.762686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.762686 (E_RNA) where: Base-Base interactions energy: -35.624 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.605 local terms energy: -54.533683 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -0.559 tors. eta vs tors. theta energy: -6.596 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: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -268.331733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.331733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331733 (E_RNA) where: Base-Base interactions energy: -181.355 where: short stacking energy: -69.306 Base-Backbone interact. energy: -0.603 local terms energy: -86.373541 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -20.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -223.525968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.525968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.525968 (E_RNA) where: Base-Base interactions energy: -146.297 where: short stacking energy: -63.210 Base-Backbone interact. energy: -0.142 local terms energy: -77.087178 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -15.431 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: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -214.142472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.142472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.142472 (E_RNA) where: Base-Base interactions energy: -140.625 where: short stacking energy: -79.725 Base-Backbone interact. energy: 0.015 local terms energy: -73.531689 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -10.590 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -21.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -192.341983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.341983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.341983 (E_RNA) where: Base-Base interactions energy: -114.700 where: short stacking energy: -56.773 Base-Backbone interact. energy: -1.071 local terms energy: -76.570891 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -9.397 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -206.898453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.898453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.898453 (E_RNA) where: Base-Base interactions energy: -129.282 where: short stacking energy: -65.294 Base-Backbone interact. energy: -0.120 local terms energy: -77.497319 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -201.460085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.460085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.460085 (E_RNA) where: Base-Base interactions energy: -129.147 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.094 local terms energy: -72.218609 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -9.318 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -197.152627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.152627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.152627 (E_RNA) where: Base-Base interactions energy: -109.261 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.121 local terms energy: -87.771327 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -18.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -174.623387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.623387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.623387 (E_RNA) where: Base-Base interactions energy: -97.163 where: short stacking energy: -42.086 Base-Backbone interact. energy: -0.377 local terms energy: -77.083329 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -98.904654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.904654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.904654 (E_RNA) where: Base-Base interactions energy: -39.409 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.352 local terms energy: -59.143861 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -12.116 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -79.962363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.962363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.962363 (E_RNA) where: Base-Base interactions energy: -32.009 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.689 local terms energy: -47.264389 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.541 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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -231.711067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.711067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.711067 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.110 local terms energy: -76.751046 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -14.292 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -259.298039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.298039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.298039 (E_RNA) where: Base-Base interactions energy: -169.043 where: short stacking energy: -70.894 Base-Backbone interact. energy: 1.152 local terms energy: -91.406401 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -21.998 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: 368 Temperature: 1.000000 Total energy: -215.810144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.810144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.810144 (E_RNA) where: Base-Base interactions energy: -133.893 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.021 local terms energy: -81.896258 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -18.506 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -203.809213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.809213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.809213 (E_RNA) where: Base-Base interactions energy: -124.484 where: short stacking energy: -59.756 Base-Backbone interact. energy: -0.103 local terms energy: -79.222206 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -216.354018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.354018 (E_RNA) where: Base-Base interactions energy: -132.351 where: short stacking energy: -64.683 Base-Backbone interact. energy: -0.047 local terms energy: -83.955901 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -20.894 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: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -190.447742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.447742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.447742 (E_RNA) where: Base-Base interactions energy: -117.817 where: short stacking energy: -57.677 Base-Backbone interact. energy: -0.342 local terms energy: -72.289484 where: bonds (distance) C4'-P energy: -12.215 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -15.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -176.310353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.310353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.310353 (E_RNA) where: Base-Base interactions energy: -104.642 where: short stacking energy: -44.741 Base-Backbone interact. energy: -0.046 local terms energy: -71.623054 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -183.983773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.983773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.983773 (E_RNA) where: Base-Base interactions energy: -118.152 where: short stacking energy: -46.763 Base-Backbone interact. energy: -0.107 local terms energy: -65.724674 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -89.999424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.999424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.999424 (E_RNA) where: Base-Base interactions energy: -35.930 where: short stacking energy: -34.503 Base-Backbone interact. energy: 1.620 local terms energy: -55.688809 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -10.693 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -5.265 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -89.153002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.153002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.153002 (E_RNA) where: Base-Base interactions energy: -31.788 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.086 local terms energy: -57.278310 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -1.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -241.110982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.110982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.110982 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.001 local terms energy: -89.768682 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -21.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -265.899302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.899302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.899302 (E_RNA) where: Base-Base interactions energy: -173.232 where: short stacking energy: -75.443 Base-Backbone interact. energy: -0.407 local terms energy: -92.260498 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -19.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -206.481121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.481121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.481121 (E_RNA) where: Base-Base interactions energy: -130.017 where: short stacking energy: -63.803 Base-Backbone interact. energy: -0.185 local terms energy: -76.278980 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -208.690657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.690657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.690657 (E_RNA) where: Base-Base interactions energy: -125.569 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.120 local terms energy: -83.001975 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -219.749169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.749169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.749169 (E_RNA) where: Base-Base interactions energy: -146.629 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.611 local terms energy: -72.508695 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -192.665755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.665755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.665755 (E_RNA) where: Base-Base interactions energy: -124.984 where: short stacking energy: -58.349 Base-Backbone interact. energy: -0.361 local terms energy: -67.320208 where: bonds (distance) C4'-P energy: -10.098 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -9.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -192.421622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.421622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.421622 (E_RNA) where: Base-Base interactions energy: -121.357 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.001 local terms energy: -71.062844 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -15.286 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -179.859872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.859872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.859872 (E_RNA) where: Base-Base interactions energy: -108.803 where: short stacking energy: -49.324 Base-Backbone interact. energy: -0.566 local terms energy: -70.490071 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -11.302 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -91.491681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.491681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.491681 (E_RNA) where: Base-Base interactions energy: -42.221 where: short stacking energy: -36.785 Base-Backbone interact. energy: 1.450 local terms energy: -50.720351 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -9.085 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -5.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -99.151043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.151043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.151043 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -35.062 Base-Backbone interact. energy: -1.029 local terms energy: -45.168990 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -10.063 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -7.489 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -266.166585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.166585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.166585 (E_RNA) where: Base-Base interactions energy: -182.769 where: short stacking energy: -76.136 Base-Backbone interact. energy: 0.002 local terms energy: -83.399960 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -226.340960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.340960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.340960 (E_RNA) where: Base-Base interactions energy: -148.416 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.130 local terms energy: -77.794398 where: bonds (distance) C4'-P energy: -13.608 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -20.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -220.392444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.392444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.392444 (E_RNA) where: Base-Base interactions energy: -140.512 where: short stacking energy: -64.799 Base-Backbone interact. energy: -0.491 local terms energy: -79.389458 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -210.142149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.142149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.142149 (E_RNA) where: Base-Base interactions energy: -126.050 where: short stacking energy: -60.680 Base-Backbone interact. energy: -2.321 local terms energy: -81.771519 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -199.111720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.111720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.111720 (E_RNA) where: Base-Base interactions energy: -123.581 where: short stacking energy: -58.422 Base-Backbone interact. energy: -1.312 local terms energy: -74.218717 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -12.129 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: 370 Temperature: 1.150000 Total energy: -201.628523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.628523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.628523 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -58.671 Base-Backbone interact. energy: -0.255 local terms energy: -64.950673 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -198.613881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.613881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.613881 (E_RNA) where: Base-Base interactions energy: -117.847 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.108 local terms energy: -80.658632 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -187.069188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.069188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.069188 (E_RNA) where: Base-Base interactions energy: -117.203 where: short stacking energy: -46.664 Base-Backbone interact. energy: -1.456 local terms energy: -68.409945 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -12.091 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -12.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -86.200259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.200259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.200259 (E_RNA) where: Base-Base interactions energy: -35.713 where: short stacking energy: -31.683 Base-Backbone interact. energy: 1.014 local terms energy: -51.500948 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -2.377 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -83.568484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.568484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.568484 (E_RNA) where: Base-Base interactions energy: -29.657 where: short stacking energy: -26.886 Base-Backbone interact. energy: -0.449 local terms energy: -53.461957 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -253.295241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295241 (E_RNA) where: Base-Base interactions energy: -168.863 where: short stacking energy: -73.347 Base-Backbone interact. energy: -0.952 local terms energy: -83.481067 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -212.923490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.923490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.923490 (E_RNA) where: Base-Base interactions energy: -128.016 where: short stacking energy: -71.393 Base-Backbone interact. energy: -0.563 local terms energy: -84.344803 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -16.634 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -219.677684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.677684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.677684 (E_RNA) where: Base-Base interactions energy: -133.992 where: short stacking energy: -70.339 Base-Backbone interact. energy: 0.186 local terms energy: -85.871656 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -201.273266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.273266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.273266 (E_RNA) where: Base-Base interactions energy: -124.887 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.041 local terms energy: -76.344565 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -204.131707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.131707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.131707 (E_RNA) where: Base-Base interactions energy: -130.873 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.382 local terms energy: -72.876159 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -15.815 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: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -197.692772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.692772 (E_RNA) where: Base-Base interactions energy: -120.344 where: short stacking energy: -58.335 Base-Backbone interact. energy: -0.204 local terms energy: -77.145040 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -17.695 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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -188.493916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.493916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.493916 (E_RNA) where: Base-Base interactions energy: -111.426 where: short stacking energy: -51.684 Base-Backbone interact. energy: -0.878 local terms energy: -76.190376 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -14.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -184.390298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.390298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.390298 (E_RNA) where: Base-Base interactions energy: -114.235 where: short stacking energy: -50.562 Base-Backbone interact. energy: -0.790 local terms energy: -69.365359 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -14.827 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -88.626659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.626659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.626659 (E_RNA) where: Base-Base interactions energy: -25.172 where: short stacking energy: -20.002 Base-Backbone interact. energy: -0.200 local terms energy: -63.254660 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -93.295474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.295474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.295474 (E_RNA) where: Base-Base interactions energy: -39.363 where: short stacking energy: -16.858 Base-Backbone interact. energy: -0.545 local terms energy: -53.387415 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.037 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: 4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -223.389627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.389627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.389627 (E_RNA) where: Base-Base interactions energy: -144.072 where: short stacking energy: -71.460 Base-Backbone interact. energy: -0.009 local terms energy: -79.308161 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.274 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: 372 Temperature: 0.950000 Total energy: -260.255623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.255623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.255623 (E_RNA) where: Base-Base interactions energy: -179.543 where: short stacking energy: -72.946 Base-Backbone interact. energy: 3.648 local terms energy: -84.360324 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -207.313441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.313441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.313441 (E_RNA) where: Base-Base interactions energy: -126.223 where: short stacking energy: -67.254 Base-Backbone interact. energy: -0.040 local terms energy: -81.050396 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -215.260843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.260843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.260843 (E_RNA) where: Base-Base interactions energy: -140.740 where: short stacking energy: -74.496 Base-Backbone interact. energy: -0.007 local terms energy: -74.513054 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -205.838632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.838632 (E_RNA) where: Base-Base interactions energy: -135.384 where: short stacking energy: -58.935 Base-Backbone interact. energy: -0.409 local terms energy: -70.045736 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -20.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -188.007958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.007958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.007958 (E_RNA) where: Base-Base interactions energy: -119.048 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.154 local terms energy: -68.805966 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -190.851600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.851600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.851600 (E_RNA) where: Base-Base interactions energy: -116.238 where: short stacking energy: -52.983 Base-Backbone interact. energy: -0.090 local terms energy: -74.523512 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -184.726786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.726786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.726786 (E_RNA) where: Base-Base interactions energy: -106.875 where: short stacking energy: -49.834 Base-Backbone interact. energy: -0.078 local terms energy: -77.773734 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -87.721189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.721189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.721189 (E_RNA) where: Base-Base interactions energy: -31.274 where: short stacking energy: -29.947 Base-Backbone interact. energy: -0.244 local terms energy: -56.203557 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -91.814548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.814548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.814548 (E_RNA) where: Base-Base interactions energy: -50.238 where: short stacking energy: -18.868 Base-Backbone interact. energy: -0.296 local terms energy: -41.280682 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -12.000 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: 5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -231.637350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.637350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.637350 (E_RNA) where: Base-Base interactions energy: -148.200 where: short stacking energy: -75.114 Base-Backbone interact. energy: -0.010 local terms energy: -83.427415 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -259.803559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.803559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.803559 (E_RNA) where: Base-Base interactions energy: -177.650 where: short stacking energy: -76.332 Base-Backbone interact. energy: 0.212 local terms energy: -82.365524 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -19.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -214.059137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.059137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.059137 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.133 local terms energy: -71.219299 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -237.048856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.048856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.048856 (E_RNA) where: Base-Base interactions energy: -153.833 where: short stacking energy: -64.193 Base-Backbone interact. energy: -0.218 local terms energy: -82.997813 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -200.299706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.299706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299706 (E_RNA) where: Base-Base interactions energy: -130.385 where: short stacking energy: -61.826 Base-Backbone interact. energy: -0.216 local terms energy: -69.698675 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -15.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -186.328004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.328004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.328004 (E_RNA) where: Base-Base interactions energy: -113.944 where: short stacking energy: -54.189 Base-Backbone interact. energy: 0.549 local terms energy: -72.932872 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -15.718 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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -197.711263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.711263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.711263 (E_RNA) where: Base-Base interactions energy: -120.894 where: short stacking energy: -55.253 Base-Backbone interact. energy: 0.659 local terms energy: -77.476062 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -15.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -184.737964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.737964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.737964 (E_RNA) where: Base-Base interactions energy: -112.408 where: short stacking energy: -49.217 Base-Backbone interact. energy: -0.121 local terms energy: -72.208605 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -13.920 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -89.180433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.180433 (E_RNA) where: Base-Base interactions energy: -19.947 where: short stacking energy: -19.947 Base-Backbone interact. energy: -0.241 local terms energy: -68.992054 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -89.959560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.959560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.959560 (E_RNA) where: Base-Base interactions energy: -31.051 where: short stacking energy: -31.051 Base-Backbone interact. energy: -0.128 local terms energy: -58.779999 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -264.653148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.653148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.653148 (E_RNA) where: Base-Base interactions energy: -182.754 where: short stacking energy: -69.907 Base-Backbone interact. energy: -0.334 local terms energy: -81.565094 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -14.603 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -223.371506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.371506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.371506 (E_RNA) where: Base-Base interactions energy: -144.915 where: short stacking energy: -74.488 Base-Backbone interact. energy: 1.951 local terms energy: -80.407662 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -247.403272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.403272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.403272 (E_RNA) where: Base-Base interactions energy: -172.901 where: short stacking energy: -81.969 Base-Backbone interact. energy: -0.155 local terms energy: -74.347289 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -11.088 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -21.202 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: 374 Temperature: 1.050000 Total energy: -203.521775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.521775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.521775 (E_RNA) where: Base-Base interactions energy: -123.229 where: short stacking energy: -56.073 Base-Backbone interact. energy: -1.532 local terms energy: -78.760821 where: bonds (distance) C4'-P energy: -11.567 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -14.822 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: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -206.140498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.140498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.140498 (E_RNA) where: Base-Base interactions energy: -121.754 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.644 local terms energy: -83.741792 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -20.768 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -193.810859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.810859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.810859 (E_RNA) where: Base-Base interactions energy: -118.130 where: short stacking energy: -57.457 Base-Backbone interact. energy: -0.271 local terms energy: -75.409049 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -187.790160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.790160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.790160 (E_RNA) where: Base-Base interactions energy: -115.268 where: short stacking energy: -56.686 Base-Backbone interact. energy: -0.158 local terms energy: -72.363793 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -189.683891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.683891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.683891 (E_RNA) where: Base-Base interactions energy: -118.845 where: short stacking energy: -55.099 Base-Backbone interact. energy: -0.106 local terms energy: -70.732822 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -18.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -86.142490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.142490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.142490 (E_RNA) where: Base-Base interactions energy: -29.048 where: short stacking energy: -28.292 Base-Backbone interact. energy: -1.043 local terms energy: -56.052217 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -10.739 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -1.630 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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -94.485603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.485603 (E_RNA) where: Base-Base interactions energy: -33.296 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.303 local terms energy: -60.887061 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -272.941838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.941838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.941838 (E_RNA) where: Base-Base interactions energy: -192.268 where: short stacking energy: -72.655 Base-Backbone interact. energy: -0.598 local terms energy: -80.075252 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -21.018 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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -262.695746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.695746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.695746 (E_RNA) where: Base-Base interactions energy: -183.059 where: short stacking energy: -69.259 Base-Backbone interact. energy: -0.523 local terms energy: -79.113567 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -16.808 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -204.794722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.794722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.794722 (E_RNA) where: Base-Base interactions energy: -127.459 where: short stacking energy: -59.310 Base-Backbone interact. energy: -0.515 local terms energy: -76.820442 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -208.213588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.213588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.213588 (E_RNA) where: Base-Base interactions energy: -127.384 where: short stacking energy: -65.835 Base-Backbone interact. energy: -0.080 local terms energy: -80.749471 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -207.553787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.553787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.553787 (E_RNA) where: Base-Base interactions energy: -132.506 where: short stacking energy: -64.108 Base-Backbone interact. energy: -0.023 local terms energy: -75.024700 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -12.076 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -187.349872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.349872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.349872 (E_RNA) where: Base-Base interactions energy: -114.299 where: short stacking energy: -51.336 Base-Backbone interact. energy: -0.121 local terms energy: -72.930207 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -16.010 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: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -184.462666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.462666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.462666 (E_RNA) where: Base-Base interactions energy: -113.160 where: short stacking energy: -51.361 Base-Backbone interact. energy: -0.108 local terms energy: -71.194442 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -190.855000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.855000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.855000 (E_RNA) where: Base-Base interactions energy: -112.897 where: short stacking energy: -54.487 Base-Backbone interact. energy: -0.127 local terms energy: -77.830844 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -15.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -91.496036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.496036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.496036 (E_RNA) where: Base-Base interactions energy: -41.960 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.048 local terms energy: -49.487600 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -96.043066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.043066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.043066 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -31.381 Base-Backbone interact. energy: -0.066 local terms energy: -63.983630 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -12.903 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -266.499031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.499031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.499031 (E_RNA) where: Base-Base interactions energy: -171.798 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.746 local terms energy: -93.955447 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -259.612745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.612745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.612745 (E_RNA) where: Base-Base interactions energy: -177.365 where: short stacking energy: -78.928 Base-Backbone interact. energy: -0.675 local terms energy: -81.572603 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -211.124678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.124678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.124678 (E_RNA) where: Base-Base interactions energy: -124.306 where: short stacking energy: -67.219 Base-Backbone interact. energy: -0.816 local terms energy: -86.002506 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -17.261 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -205.069896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.069896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.069896 (E_RNA) where: Base-Base interactions energy: -132.495 where: short stacking energy: -64.443 Base-Backbone interact. energy: 0.833 local terms energy: -73.407696 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -13.479 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -208.702838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.702838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.702838 (E_RNA) where: Base-Base interactions energy: -127.898 where: short stacking energy: -68.296 Base-Backbone interact. energy: -0.257 local terms energy: -80.547357 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -199.314588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.314588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.314588 (E_RNA) where: Base-Base interactions energy: -119.929 where: short stacking energy: -51.004 Base-Backbone interact. energy: -0.147 local terms energy: -79.238172 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -193.189445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.189445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.189445 (E_RNA) where: Base-Base interactions energy: -130.107 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.206 local terms energy: -62.876250 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -184.250360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.250360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.250360 (E_RNA) where: Base-Base interactions energy: -117.582 where: short stacking energy: -60.360 Base-Backbone interact. energy: 2.782 local terms energy: -69.450638 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -13.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -93.634896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.634896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.634896 (E_RNA) where: Base-Base interactions energy: -37.293 where: short stacking energy: -30.556 Base-Backbone interact. energy: -0.538 local terms energy: -55.803115 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -1.786 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -91.771269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.771269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.771269 (E_RNA) where: Base-Base interactions energy: -32.949 where: short stacking energy: -23.205 Base-Backbone interact. energy: 1.017 local terms energy: -59.839430 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -12.868 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -272.958160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.958160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.958160 (E_RNA) where: Base-Base interactions energy: -177.356 where: short stacking energy: -75.083 Base-Backbone interact. energy: -0.355 local terms energy: -95.247793 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -22.292 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: 2, replica: 4 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -264.142362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.142362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.142362 (E_RNA) where: Base-Base interactions energy: -176.539 where: short stacking energy: -64.937 Base-Backbone interact. energy: -1.053 local terms energy: -86.550482 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -214.894256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.894256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.894256 (E_RNA) where: Base-Base interactions energy: -134.665 where: short stacking energy: -65.338 Base-Backbone interact. energy: -0.414 local terms energy: -79.814568 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -13.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -210.111324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.111324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.111324 (E_RNA) where: Base-Base interactions energy: -125.284 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.009 local terms energy: -84.818025 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -197.946591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.946591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.946591 (E_RNA) where: Base-Base interactions energy: -127.719 where: short stacking energy: -66.985 Base-Backbone interact. energy: -1.239 local terms energy: -68.988493 where: bonds (distance) C4'-P energy: -13.171 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -15.840 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: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -197.761139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.761139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.761139 (E_RNA) where: Base-Base interactions energy: -115.066 where: short stacking energy: -60.070 Base-Backbone interact. energy: -0.309 local terms energy: -82.385689 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -184.321471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.321471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.321471 (E_RNA) where: Base-Base interactions energy: -116.877 where: short stacking energy: -50.696 Base-Backbone interact. energy: 1.180 local terms energy: -68.624476 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -12.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -185.086718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.086718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.086718 (E_RNA) where: Base-Base interactions energy: -113.507 where: short stacking energy: -55.295 Base-Backbone interact. energy: -0.108 local terms energy: -71.472198 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -12.889 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -94.029188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.029188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.029188 (E_RNA) where: Base-Base interactions energy: -39.274 where: short stacking energy: -28.491 Base-Backbone interact. energy: -0.822 local terms energy: -53.933371 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: 3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -90.591895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.591895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.591895 (E_RNA) where: Base-Base interactions energy: -26.892 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.212 local terms energy: -63.488048 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -280.142163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.142163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.142163 (E_RNA) where: Base-Base interactions energy: -192.696 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.554 local terms energy: -86.892430 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -258.203661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203661 (E_RNA) where: Base-Base interactions energy: -178.580 where: short stacking energy: -69.304 Base-Backbone interact. energy: -0.578 local terms energy: -79.044820 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -216.068613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.068613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.068613 (E_RNA) where: Base-Base interactions energy: -134.732 where: short stacking energy: -69.681 Base-Backbone interact. energy: -0.061 local terms energy: -81.275905 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -20.557 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: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -212.160932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.160932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.160932 (E_RNA) where: Base-Base interactions energy: -137.941 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.438 local terms energy: -73.782789 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -214.879480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.879480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.879480 (E_RNA) where: Base-Base interactions energy: -140.184 where: short stacking energy: -72.814 Base-Backbone interact. energy: -0.021 local terms energy: -74.674759 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -193.731162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.731162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.731162 (E_RNA) where: Base-Base interactions energy: -118.485 where: short stacking energy: -59.705 Base-Backbone interact. energy: -0.727 local terms energy: -74.519448 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -194.764297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.764297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.764297 (E_RNA) where: Base-Base interactions energy: -125.132 where: short stacking energy: -62.472 Base-Backbone interact. energy: -0.615 local terms energy: -69.017851 where: bonds (distance) C4'-P energy: -11.070 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -177.062632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.062632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.062632 (E_RNA) where: Base-Base interactions energy: -102.208 where: short stacking energy: -48.628 Base-Backbone interact. energy: 0.359 local terms energy: -75.213802 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -10.856 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -103.817940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.817940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.817940 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -32.616 Base-Backbone interact. energy: -0.057 local terms energy: -59.233047 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -9.525 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: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -88.805587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.805587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.805587 (E_RNA) where: Base-Base interactions energy: -35.925 where: short stacking energy: -21.383 Base-Backbone interact. energy: -0.242 local terms energy: -52.638034 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: 3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -272.095615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.095615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.095615 (E_RNA) where: Base-Base interactions energy: -185.788 where: short stacking energy: -72.682 Base-Backbone interact. energy: -1.521 local terms energy: -84.786600 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -278.918926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.918926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.918926 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -71.086 Base-Backbone interact. energy: -0.629 local terms energy: -87.557941 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -224.170492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170492 (E_RNA) where: Base-Base interactions energy: -145.458 where: short stacking energy: -72.750 Base-Backbone interact. energy: -0.165 local terms energy: -78.546949 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -201.606642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.606642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.606642 (E_RNA) where: Base-Base interactions energy: -125.996 where: short stacking energy: -58.875 Base-Backbone interact. energy: -0.108 local terms energy: -75.503479 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -206.954381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.954381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.954381 (E_RNA) where: Base-Base interactions energy: -126.757 where: short stacking energy: -69.047 Base-Backbone interact. energy: -0.730 local terms energy: -79.466973 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.705 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: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -195.970742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.970742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.970742 (E_RNA) where: Base-Base interactions energy: -129.812 where: short stacking energy: -65.196 Base-Backbone interact. energy: -0.406 local terms energy: -65.753294 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.938 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -15.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -188.060879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.060879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.060879 (E_RNA) where: Base-Base interactions energy: -118.114 where: short stacking energy: -54.294 Base-Backbone interact. energy: -1.205 local terms energy: -68.741984 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -175.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.444377 (E_RNA) where: Base-Base interactions energy: -111.555 where: short stacking energy: -52.132 Base-Backbone interact. energy: -0.188 local terms energy: -63.701601 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -10.043 flat angles C4'-P-C4' energy: -10.049 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -87.700412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.700412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700412 (E_RNA) where: Base-Base interactions energy: -32.475 where: short stacking energy: -27.454 Base-Backbone interact. energy: -0.170 local terms energy: -55.054831 where: bonds (distance) C4'-P energy: -12.027 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -13.962 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -95.748392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.748392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.748392 (E_RNA) where: Base-Base interactions energy: -34.480 where: short stacking energy: -28.793 Base-Backbone interact. energy: -0.452 local terms energy: -60.816244 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -267.802549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.802549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802549 (E_RNA) where: Base-Base interactions energy: -179.356 where: short stacking energy: -74.762 Base-Backbone interact. energy: -0.877 local terms energy: -87.569858 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -21.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -270.115826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.115826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.115826 (E_RNA) where: Base-Base interactions energy: -184.897 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.918 local terms energy: -84.300698 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -227.861542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.861542 (E_RNA) where: Base-Base interactions energy: -156.905 where: short stacking energy: -74.148 Base-Backbone interact. energy: -0.006 local terms energy: -70.950493 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -9.900 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -212.802214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802214 (E_RNA) where: Base-Base interactions energy: -129.910 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.031 local terms energy: -82.861396 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -7.924 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -211.235066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.235066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.235066 (E_RNA) where: Base-Base interactions energy: -129.958 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.583 local terms energy: -80.693689 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -190.216572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.216572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.216572 (E_RNA) where: Base-Base interactions energy: -118.398 where: short stacking energy: -47.719 Base-Backbone interact. energy: -0.406 local terms energy: -71.412697 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -188.076700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.076700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.076700 (E_RNA) where: Base-Base interactions energy: -108.061 where: short stacking energy: -56.266 Base-Backbone interact. energy: -0.001 local terms energy: -80.014633 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -12.655 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -22.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -181.780828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.780828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.780828 (E_RNA) where: Base-Base interactions energy: -108.040 where: short stacking energy: -46.434 Base-Backbone interact. energy: -1.090 local terms energy: -72.650265 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -9.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -99.215745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.215745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.215745 (E_RNA) where: Base-Base interactions energy: -44.081 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.214 local terms energy: -54.920449 where: bonds (distance) C4'-P energy: -13.061 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -2.947 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -79.522601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.522601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.522601 (E_RNA) where: Base-Base interactions energy: -27.240 where: short stacking energy: -23.320 Base-Backbone interact. energy: -0.129 local terms energy: -52.154188 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -6.415 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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -272.041053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.041053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.041053 (E_RNA) where: Base-Base interactions energy: -188.764 where: short stacking energy: -79.733 Base-Backbone interact. energy: -0.741 local terms energy: -82.536468 where: bonds (distance) C4'-P energy: -10.954 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -18.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -264.265535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.265535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.265535 (E_RNA) where: Base-Base interactions energy: -180.585 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.526 local terms energy: -83.154377 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -12.551 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -217.109452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.109452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.109452 (E_RNA) where: Base-Base interactions energy: -135.055 where: short stacking energy: -66.039 Base-Backbone interact. energy: 0.087 local terms energy: -82.142425 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -210.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.919822 (E_RNA) where: Base-Base interactions energy: -135.064 where: short stacking energy: -68.405 Base-Backbone interact. energy: 1.501 local terms energy: -77.356857 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -18.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -204.716488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.716488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.716488 (E_RNA) where: Base-Base interactions energy: -121.956 where: short stacking energy: -57.109 Base-Backbone interact. energy: -0.004 local terms energy: -82.756412 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -19.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -197.879300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.879300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.879300 (E_RNA) where: Base-Base interactions energy: -123.555 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.089 local terms energy: -74.235497 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -187.331576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.331576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.331576 (E_RNA) where: Base-Base interactions energy: -122.288 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.556 local terms energy: -64.487817 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -186.530927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.530927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.530927 (E_RNA) where: Base-Base interactions energy: -112.876 where: short stacking energy: -52.163 Base-Backbone interact. energy: -0.191 local terms energy: -73.463204 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -78.531208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.531208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.531208 (E_RNA) where: Base-Base interactions energy: -24.235 where: short stacking energy: -19.237 Base-Backbone interact. energy: -0.185 local terms energy: -54.110586 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -79.711527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.711527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.711527 (E_RNA) where: Base-Base interactions energy: -30.905 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.363 local terms energy: -48.443999 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -10.033 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: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -274.988358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.988358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.988358 (E_RNA) where: Base-Base interactions energy: -185.228 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.551 local terms energy: -89.208988 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -20.174 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -270.024871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.024871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.024871 (E_RNA) where: Base-Base interactions energy: -189.064 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.447 local terms energy: -80.513748 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -215.652431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.652431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.652431 (E_RNA) where: Base-Base interactions energy: -134.725 where: short stacking energy: -57.771 Base-Backbone interact. energy: -0.316 local terms energy: -80.612063 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -212.322806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.322806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.322806 (E_RNA) where: Base-Base interactions energy: -130.081 where: short stacking energy: -70.268 Base-Backbone interact. energy: -0.018 local terms energy: -82.223976 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -20.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -208.116836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.116836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.116836 (E_RNA) where: Base-Base interactions energy: -133.762 where: short stacking energy: -75.512 Base-Backbone interact. energy: -0.684 local terms energy: -73.670007 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -205.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.022710 (E_RNA) where: Base-Base interactions energy: -129.775 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.075 local terms energy: -75.173279 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -17.725 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: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -185.520821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.520821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.520821 (E_RNA) where: Base-Base interactions energy: -116.954 where: short stacking energy: -57.650 Base-Backbone interact. energy: 0.085 local terms energy: -68.651765 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -8.892 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -175.527417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.527417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.527417 (E_RNA) where: Base-Base interactions energy: -115.146 where: short stacking energy: -51.435 Base-Backbone interact. energy: -0.159 local terms energy: -60.222125 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -13.518 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: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -84.886503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.886503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.886503 (E_RNA) where: Base-Base interactions energy: -26.831 where: short stacking energy: -22.306 Base-Backbone interact. energy: 0.193 local terms energy: -58.248502 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -2.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -91.192561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.192561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.192561 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -34.488 Base-Backbone interact. energy: -0.590 local terms energy: -55.538818 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -3.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -268.253055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.253055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.253055 (E_RNA) where: Base-Base interactions energy: -175.540 where: short stacking energy: -73.534 Base-Backbone interact. energy: 0.251 local terms energy: -92.964317 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -20.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -270.431734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.431734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.431734 (E_RNA) where: Base-Base interactions energy: -189.185 where: short stacking energy: -74.245 Base-Backbone interact. energy: 1.307 local terms energy: -82.553269 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -210.174729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.174729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.174729 (E_RNA) where: Base-Base interactions energy: -137.266 where: short stacking energy: -65.134 Base-Backbone interact. energy: -0.124 local terms energy: -72.784148 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -16.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -216.278338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.278338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.278338 (E_RNA) where: Base-Base interactions energy: -132.497 where: short stacking energy: -63.193 Base-Backbone interact. energy: -0.760 local terms energy: -83.021747 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -17.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -213.964052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.964052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.964052 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.125 local terms energy: -77.876969 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -185.899807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.899807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.899807 (E_RNA) where: Base-Base interactions energy: -123.377 where: short stacking energy: -58.754 Base-Backbone interact. energy: -0.411 local terms energy: -62.112249 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -12.817 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -8.626 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -208.392012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.392012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.392012 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.086 local terms energy: -89.751415 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -176.547818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.547818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.547818 (E_RNA) where: Base-Base interactions energy: -103.318 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.061 local terms energy: -73.168681 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -96.283848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.283848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.283848 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -34.905 Base-Backbone interact. energy: 2.367 local terms energy: -59.903533 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -87.651214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.651214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.651214 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -36.474 Base-Backbone interact. energy: 0.693 local terms energy: -51.615787 where: bonds (distance) C4'-P energy: -13.931 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -1.690 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -272.270040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.270040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.270040 (E_RNA) where: Base-Base interactions energy: -181.865 where: short stacking energy: -71.549 Base-Backbone interact. energy: -0.488 local terms energy: -89.916321 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -263.926348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.926348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.926348 (E_RNA) where: Base-Base interactions energy: -177.333 where: short stacking energy: -69.791 Base-Backbone interact. energy: -1.023 local terms energy: -85.570648 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -22.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -218.792956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.792956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792956 (E_RNA) where: Base-Base interactions energy: -134.452 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.143 local terms energy: -84.198024 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -15.551 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: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -203.937773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.937773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.937773 (E_RNA) where: Base-Base interactions energy: -123.387 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.189 local terms energy: -80.362562 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -18.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -204.820854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.820854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.820854 (E_RNA) where: Base-Base interactions energy: -127.930 where: short stacking energy: -60.824 Base-Backbone interact. energy: -0.248 local terms energy: -76.642776 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -11.294 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -18.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -199.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.118827 (E_RNA) where: Base-Base interactions energy: -126.309 where: short stacking energy: -61.309 Base-Backbone interact. energy: -0.079 local terms energy: -72.731057 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -16.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -194.755962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.755962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.755962 (E_RNA) where: Base-Base interactions energy: -120.829 where: short stacking energy: -61.096 Base-Backbone interact. energy: -0.034 local terms energy: -73.892564 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -18.384 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -177.035261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.035261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.035261 (E_RNA) where: Base-Base interactions energy: -107.199 where: short stacking energy: -51.402 Base-Backbone interact. energy: -0.017 local terms energy: -69.818917 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -83.977898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.977898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.977898 (E_RNA) where: Base-Base interactions energy: -34.862 where: short stacking energy: -25.973 Base-Backbone interact. energy: -0.279 local terms energy: -48.837359 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -86.541755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.541755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.541755 (E_RNA) where: Base-Base interactions energy: -34.037 where: short stacking energy: -33.792 Base-Backbone interact. energy: 0.745 local terms energy: -53.249084 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -2.078 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -275.968805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.968805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.968805 (E_RNA) where: Base-Base interactions energy: -187.186 where: short stacking energy: -75.466 Base-Backbone interact. energy: 1.853 local terms energy: -90.636351 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -231.116413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.116413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.116413 (E_RNA) where: Base-Base interactions energy: -145.166 where: short stacking energy: -63.168 Base-Backbone interact. energy: -0.736 local terms energy: -85.214496 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -17.872 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: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -257.216354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.216354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.216354 (E_RNA) where: Base-Base interactions energy: -169.801 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.517 local terms energy: -86.898532 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -18.531 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: 385 Temperature: 1.050000 Total energy: -208.292611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.292611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.292611 (E_RNA) where: Base-Base interactions energy: -128.873 where: short stacking energy: -68.987 Base-Backbone interact. energy: -0.742 local terms energy: -78.678142 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -9.506 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -207.405811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.405811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.405811 (E_RNA) where: Base-Base interactions energy: -123.576 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.583 local terms energy: -83.246332 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -200.663535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.663535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.663535 (E_RNA) where: Base-Base interactions energy: -128.559 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.071 local terms energy: -72.033185 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -181.276719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.276719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.276719 (E_RNA) where: Base-Base interactions energy: -120.055 where: short stacking energy: -54.789 Base-Backbone interact. energy: -0.129 local terms energy: -61.093344 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -10.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -187.318676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.318676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.318676 (E_RNA) where: Base-Base interactions energy: -121.931 where: short stacking energy: -58.217 Base-Backbone interact. energy: -0.893 local terms energy: -64.494575 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -84.845249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.845249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.845249 (E_RNA) where: Base-Base interactions energy: -18.942 where: short stacking energy: -18.232 Base-Backbone interact. energy: -1.111 local terms energy: -64.792631 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -5.871 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -84.944239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.944239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.944239 (E_RNA) where: Base-Base interactions energy: -33.702 where: short stacking energy: -33.702 Base-Backbone interact. energy: -0.439 local terms energy: -50.802970 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -12.321 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -274.801280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.801280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.801280 (E_RNA) where: Base-Base interactions energy: -188.666 where: short stacking energy: -76.598 Base-Backbone interact. energy: -0.302 local terms energy: -85.833421 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -221.220272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.220272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.220272 (E_RNA) where: Base-Base interactions energy: -135.165 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.697 local terms energy: -85.359169 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -10.651 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -23.353 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: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -254.359709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.359709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.359709 (E_RNA) where: Base-Base interactions energy: -168.618 where: short stacking energy: -70.582 Base-Backbone interact. energy: -0.411 local terms energy: -85.330318 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -216.502224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.502224 (E_RNA) where: Base-Base interactions energy: -142.246 where: short stacking energy: -50.923 Base-Backbone interact. energy: -1.005 local terms energy: -73.252065 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -202.300017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.300017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.300017 (E_RNA) where: Base-Base interactions energy: -122.504 where: short stacking energy: -63.133 Base-Backbone interact. energy: -0.007 local terms energy: -79.788924 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -17.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -203.619323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.619323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.619323 (E_RNA) where: Base-Base interactions energy: -120.365 where: short stacking energy: -57.528 Base-Backbone interact. energy: -0.118 local terms energy: -83.135863 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -195.022069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.022069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.022069 (E_RNA) where: Base-Base interactions energy: -119.152 where: short stacking energy: -55.974 Base-Backbone interact. energy: 0.244 local terms energy: -76.114006 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -13.551 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -186.353106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.353106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.353106 (E_RNA) where: Base-Base interactions energy: -111.162 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.387 local terms energy: -74.804305 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -18.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -97.703574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.703574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.703574 (E_RNA) where: Base-Base interactions energy: -35.073 where: short stacking energy: -35.073 Base-Backbone interact. energy: 0.070 local terms energy: -62.700824 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -91.162709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.162709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.162709 (E_RNA) where: Base-Base interactions energy: -27.730 where: short stacking energy: -27.730 Base-Backbone interact. energy: -0.188 local terms energy: -63.244700 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -5.709 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -273.588169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.588169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.588169 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -74.768 Base-Backbone interact. energy: -1.045 local terms energy: -84.706671 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -19.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -263.632204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.632204 (E_RNA) where: Base-Base interactions energy: -172.894 where: short stacking energy: -82.048 Base-Backbone interact. energy: -0.496 local terms energy: -90.242173 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -20.773 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: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -209.017120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.017120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.017120 (E_RNA) where: Base-Base interactions energy: -129.821 where: short stacking energy: -62.423 Base-Backbone interact. energy: -0.031 local terms energy: -79.165366 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -20.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -200.605763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.605763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.605763 (E_RNA) where: Base-Base interactions energy: -122.533 where: short stacking energy: -59.708 Base-Backbone interact. energy: -0.050 local terms energy: -78.022351 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -14.155 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: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -196.722697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.722697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.722697 (E_RNA) where: Base-Base interactions energy: -119.207 where: short stacking energy: -60.881 Base-Backbone interact. energy: -0.081 local terms energy: -77.435261 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -198.503283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.503283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.503283 (E_RNA) where: Base-Base interactions energy: -117.038 where: short stacking energy: -57.609 Base-Backbone interact. energy: -0.998 local terms energy: -80.467904 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -188.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.836253 (E_RNA) where: Base-Base interactions energy: -126.030 where: short stacking energy: -57.319 Base-Backbone interact. energy: 0.155 local terms energy: -62.961017 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -180.296022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.296022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.296022 (E_RNA) where: Base-Base interactions energy: -114.606 where: short stacking energy: -53.858 Base-Backbone interact. energy: -0.212 local terms energy: -65.477839 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -10.082 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: 387 Temperature: 1.300000 Total energy: -96.208850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.208850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.208850 (E_RNA) where: Base-Base interactions energy: -48.007 where: short stacking energy: -29.303 Base-Backbone interact. energy: -0.056 local terms energy: -48.145375 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -1.113 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -98.592028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.592028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.592028 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.299 local terms energy: -60.876535 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -13.777 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -270.200793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.200793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.200793 (E_RNA) where: Base-Base interactions energy: -186.443 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.518 local terms energy: -83.239656 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -268.710135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.710135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.710135 (E_RNA) where: Base-Base interactions energy: -178.479 where: short stacking energy: -66.161 Base-Backbone interact. energy: -1.222 local terms energy: -89.009017 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -15.774 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: 388 Temperature: 1.000000 Total energy: -215.091195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.091195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.091195 (E_RNA) where: Base-Base interactions energy: -137.767 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.421 local terms energy: -76.903007 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -17.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -203.292360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.292360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.292360 (E_RNA) where: Base-Base interactions energy: -126.860 where: short stacking energy: -60.472 Base-Backbone interact. energy: -0.872 local terms energy: -75.561248 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -205.127770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.127770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.127770 (E_RNA) where: Base-Base interactions energy: -133.706 where: short stacking energy: -60.996 Base-Backbone interact. energy: 0.336 local terms energy: -71.757656 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -6.647 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -199.715212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.715212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.715212 (E_RNA) where: Base-Base interactions energy: -116.171 where: short stacking energy: -57.314 Base-Backbone interact. energy: -0.081 local terms energy: -83.463188 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -14.045 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -187.968299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.968299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.968299 (E_RNA) where: Base-Base interactions energy: -114.810 where: short stacking energy: -54.893 Base-Backbone interact. energy: -0.327 local terms energy: -72.831482 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -12.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -182.103248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.103248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.103248 (E_RNA) where: Base-Base interactions energy: -119.003 where: short stacking energy: -56.264 Base-Backbone interact. energy: -0.710 local terms energy: -62.390280 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -9.642 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: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -100.713126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.713126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.713126 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -46.014 Base-Backbone interact. energy: -0.209 local terms energy: -53.396460 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -2.740 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -78.528222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.528222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.528222 (E_RNA) where: Base-Base interactions energy: -30.066 where: short stacking energy: -26.509 Base-Backbone interact. energy: -0.766 local terms energy: -47.696761 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -10.436 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: 7.529 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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -271.608191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.608191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.608191 (E_RNA) where: Base-Base interactions energy: -189.900 where: short stacking energy: -75.578 Base-Backbone interact. energy: -0.491 local terms energy: -81.217476 where: bonds (distance) C4'-P energy: -9.165 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -23.230 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: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -258.647486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.647486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.647486 (E_RNA) where: Base-Base interactions energy: -172.641 where: short stacking energy: -69.614 Base-Backbone interact. energy: 0.736 local terms energy: -86.742048 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -215.341237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.341237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.341237 (E_RNA) where: Base-Base interactions energy: -134.755 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.953 local terms energy: -79.633643 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -13.710 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -19.561 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: 4, replica: 10 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -222.093504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.093504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.093504 (E_RNA) where: Base-Base interactions energy: -140.351 where: short stacking energy: -65.565 Base-Backbone interact. energy: 2.126 local terms energy: -83.868649 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -189.565532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.565532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.565532 (E_RNA) where: Base-Base interactions energy: -119.944 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.228 local terms energy: -69.393384 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -4.213 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -190.981975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.981975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.981975 (E_RNA) where: Base-Base interactions energy: -123.788 where: short stacking energy: -55.796 Base-Backbone interact. energy: -0.109 local terms energy: -67.084355 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -196.153798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.153798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.153798 (E_RNA) where: Base-Base interactions energy: -128.704 where: short stacking energy: -62.779 Base-Backbone interact. energy: -0.231 local terms energy: -67.218090 where: bonds (distance) C4'-P energy: -10.361 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -187.499099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.499099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.499099 (E_RNA) where: Base-Base interactions energy: -124.690 where: short stacking energy: -55.847 Base-Backbone interact. energy: -0.448 local terms energy: -62.361030 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -11.309 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -90.649651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.649651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.649651 (E_RNA) where: Base-Base interactions energy: -41.524 where: short stacking energy: -37.165 Base-Backbone interact. energy: -0.363 local terms energy: -48.762930 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -5.374 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -84.720799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.720799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.720799 (E_RNA) where: Base-Base interactions energy: -25.906 where: short stacking energy: -18.614 Base-Backbone interact. energy: -0.323 local terms energy: -58.492016 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -274.488629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.488629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.488629 (E_RNA) where: Base-Base interactions energy: -186.051 where: short stacking energy: -81.407 Base-Backbone interact. energy: 0.042 local terms energy: -88.479527 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -264.930558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.930558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.930558 (E_RNA) where: Base-Base interactions energy: -180.677 where: short stacking energy: -77.063 Base-Backbone interact. energy: -0.558 local terms energy: -83.695567 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -22.113 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: 390 Temperature: 1.000000 Total energy: -230.827396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.827396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.827396 (E_RNA) where: Base-Base interactions energy: -142.673 where: short stacking energy: -72.229 Base-Backbone interact. energy: -0.535 local terms energy: -87.619427 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -238.811911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.811911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.811911 (E_RNA) where: Base-Base interactions energy: -153.677 where: short stacking energy: -80.230 Base-Backbone interact. energy: -0.010 local terms energy: -85.125021 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -23.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -197.998024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.998024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.998024 (E_RNA) where: Base-Base interactions energy: -115.386 where: short stacking energy: -57.121 Base-Backbone interact. energy: -0.083 local terms energy: -82.529044 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -181.328062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.328062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.328062 (E_RNA) where: Base-Base interactions energy: -113.583 where: short stacking energy: -46.773 Base-Backbone interact. energy: 0.801 local terms energy: -68.546256 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -8.967 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -16.862 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -187.668338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.668338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.668338 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -58.744 Base-Backbone interact. energy: -0.176 local terms energy: -67.552120 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -11.957 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -178.146403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.146403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.146403 (E_RNA) where: Base-Base interactions energy: -109.442 where: short stacking energy: -46.696 Base-Backbone interact. energy: -0.090 local terms energy: -68.614812 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -89.918530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.918530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.918530 (E_RNA) where: Base-Base interactions energy: -31.660 where: short stacking energy: -31.660 Base-Backbone interact. energy: -0.041 local terms energy: -58.218045 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -8.367 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: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -90.733795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.733795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.733795 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -21.683 Base-Backbone interact. energy: -0.689 local terms energy: -57.817062 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.215 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: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -264.784982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.784982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.784982 (E_RNA) where: Base-Base interactions energy: -173.528 where: short stacking energy: -76.833 Base-Backbone interact. energy: -0.274 local terms energy: -90.982978 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -20.492 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: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -264.121942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121942 (E_RNA) where: Base-Base interactions energy: -182.313 where: short stacking energy: -74.355 Base-Backbone interact. energy: 0.512 local terms energy: -82.320259 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -216.152867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.152867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.152867 (E_RNA) where: Base-Base interactions energy: -137.080 where: short stacking energy: -68.119 Base-Backbone interact. energy: -0.108 local terms energy: -78.965105 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -218.792776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.792776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.792776 (E_RNA) where: Base-Base interactions energy: -127.950 where: short stacking energy: -73.735 Base-Backbone interact. energy: -0.003 local terms energy: -90.840683 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -202.312405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.312405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.312405 (E_RNA) where: Base-Base interactions energy: -119.338 where: short stacking energy: -59.511 Base-Backbone interact. energy: 0.157 local terms energy: -83.131597 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -19.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -191.672729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.672729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.672729 (E_RNA) where: Base-Base interactions energy: -117.365 where: short stacking energy: -58.805 Base-Backbone interact. energy: -0.144 local terms energy: -74.164019 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -13.735 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -190.194024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.194024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.194024 (E_RNA) where: Base-Base interactions energy: -125.486 where: short stacking energy: -64.621 Base-Backbone interact. energy: 0.879 local terms energy: -65.586932 where: bonds (distance) C4'-P energy: -11.881 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -131.567730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.567730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.567730 (E_RNA) where: Base-Base interactions energy: -78.663 where: short stacking energy: -34.573 Base-Backbone interact. energy: -1.023 local terms energy: -51.882369 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -107.655676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.655676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.655676 (E_RNA) where: Base-Base interactions energy: -52.408 where: short stacking energy: -23.411 Base-Backbone interact. energy: -0.190 local terms energy: -55.058322 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: -2.033 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: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -84.434702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.434702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.434702 (E_RNA) where: Base-Base interactions energy: -30.415 where: short stacking energy: -25.731 Base-Backbone interact. energy: -0.187 local terms energy: -53.832494 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -270.831841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.831841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.831841 (E_RNA) where: Base-Base interactions energy: -183.086 where: short stacking energy: -72.533 Base-Backbone interact. energy: -0.760 local terms energy: -86.986680 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -18.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -262.112989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.112989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.112989 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.915 local terms energy: -77.966916 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -217.280830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.280830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.280830 (E_RNA) where: Base-Base interactions energy: -136.482 where: short stacking energy: -67.158 Base-Backbone interact. energy: 0.699 local terms energy: -81.498316 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -18.928 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: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -200.658064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.658064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.658064 (E_RNA) where: Base-Base interactions energy: -124.271 where: short stacking energy: -57.258 Base-Backbone interact. energy: -0.355 local terms energy: -76.031929 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -203.530513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.530513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.530513 (E_RNA) where: Base-Base interactions energy: -125.381 where: short stacking energy: -57.521 Base-Backbone interact. energy: -0.811 local terms energy: -77.339222 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -16.012 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: 5 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -204.694369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.694369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.694369 (E_RNA) where: Base-Base interactions energy: -135.931 where: short stacking energy: -58.365 Base-Backbone interact. energy: -0.592 local terms energy: -68.171751 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -5.369 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -193.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.530158 (E_RNA) where: Base-Base interactions energy: -131.024 where: short stacking energy: -55.925 Base-Backbone interact. energy: 0.039 local terms energy: -62.545337 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -13.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -110.339358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.339358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.339358 (E_RNA) where: Base-Base interactions energy: -41.893 where: short stacking energy: -36.903 Base-Backbone interact. energy: -0.081 local terms energy: -68.365088 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -96.084862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.084862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.084862 (E_RNA) where: Base-Base interactions energy: -34.634 where: short stacking energy: -30.908 Base-Backbone interact. energy: -1.071 local terms energy: -60.379510 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -2.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -79.971509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.971509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.971509 (E_RNA) where: Base-Base interactions energy: -28.679 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.504 local terms energy: -50.787751 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: 3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -271.700104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.700104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.700104 (E_RNA) where: Base-Base interactions energy: -188.105 where: short stacking energy: -73.924 Base-Backbone interact. energy: 0.362 local terms energy: -83.957515 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -18.792 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: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -260.950422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.950422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.950422 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -70.192 Base-Backbone interact. energy: -1.389 local terms energy: -82.689805 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -22.448 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: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -219.126159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.126159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.126159 (E_RNA) where: Base-Base interactions energy: -143.289 where: short stacking energy: -59.542 Base-Backbone interact. energy: -0.298 local terms energy: -75.539847 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -206.178048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.178048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.178048 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.046 local terms energy: -75.941658 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -8.942 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -13.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -205.072787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.072787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.072787 (E_RNA) where: Base-Base interactions energy: -131.107 where: short stacking energy: -70.499 Base-Backbone interact. energy: -0.618 local terms energy: -73.348078 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -210.647089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.647089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.647089 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -59.837 Base-Backbone interact. energy: -2.122 local terms energy: -71.112356 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -17.574 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -190.238661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.238661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.238661 (E_RNA) where: Base-Base interactions energy: -115.930 where: short stacking energy: -59.492 Base-Backbone interact. energy: -1.022 local terms energy: -73.286500 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -101.936298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.936298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.936298 (E_RNA) where: Base-Base interactions energy: -37.663 where: short stacking energy: -37.494 Base-Backbone interact. energy: 0.173 local terms energy: -64.446333 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -4.480 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: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -85.448334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.448334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.448334 (E_RNA) where: Base-Base interactions energy: -35.683 where: short stacking energy: -16.430 Base-Backbone interact. energy: -1.841 local terms energy: -47.923492 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -9.552 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -0.558 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: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -95.733709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.733709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.733709 (E_RNA) where: Base-Base interactions energy: -43.928 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.332 local terms energy: -51.473752 where: bonds (distance) C4'-P energy: -12.617 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: 4.465 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: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -274.672180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.672180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.672180 (E_RNA) where: Base-Base interactions energy: -184.681 where: short stacking energy: -76.828 Base-Backbone interact. energy: -0.634 local terms energy: -89.356914 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -268.362939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.362939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.362939 (E_RNA) where: Base-Base interactions energy: -182.194 where: short stacking energy: -72.927 Base-Backbone interact. energy: -0.878 local terms energy: -85.291424 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -15.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -214.066678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.066678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.066678 (E_RNA) where: Base-Base interactions energy: -126.916 where: short stacking energy: -65.314 Base-Backbone interact. energy: -0.176 local terms energy: -86.974249 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.738 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -202.987901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.987901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.987901 (E_RNA) where: Base-Base interactions energy: -132.730 where: short stacking energy: -62.856 Base-Backbone interact. energy: -0.154 local terms energy: -70.104254 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -13.779 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: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -204.409406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.409406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.409406 (E_RNA) where: Base-Base interactions energy: -132.797 where: short stacking energy: -56.853 Base-Backbone interact. energy: 0.448 local terms energy: -72.061077 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -13.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -193.596406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.596406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.596406 (E_RNA) where: Base-Base interactions energy: -141.314 where: short stacking energy: -51.816 Base-Backbone interact. energy: -0.749 local terms energy: -51.533566 where: bonds (distance) C4'-P energy: -4.599 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -193.208290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.208290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.208290 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -52.763 Base-Backbone interact. energy: -0.148 local terms energy: -74.500910 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -12.202 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: 9 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -92.641710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.641710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.641710 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.173 local terms energy: -49.254037 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -14.319 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: 2.806 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: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -88.128298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.128298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.128298 (E_RNA) where: Base-Base interactions energy: -26.082 where: short stacking energy: -25.487 Base-Backbone interact. energy: 0.411 local terms energy: -62.456707 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -85.190480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.190480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.190480 (E_RNA) where: Base-Base interactions energy: -28.757 where: short stacking energy: -21.475 Base-Backbone interact. energy: 0.914 local terms energy: -57.347577 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -3.811 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: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -272.107813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.107813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.107813 (E_RNA) where: Base-Base interactions energy: -187.070 where: short stacking energy: -78.680 Base-Backbone interact. energy: -0.893 local terms energy: -84.144526 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -21.907 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: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -266.877324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.877324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.877324 (E_RNA) where: Base-Base interactions energy: -177.739 where: short stacking energy: -73.279 Base-Backbone interact. energy: -0.689 local terms energy: -88.450237 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -13.575 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: 3, replica: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -218.611910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.611910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.611910 (E_RNA) where: Base-Base interactions energy: -130.787 where: short stacking energy: -62.327 Base-Backbone interact. energy: -0.015 local terms energy: -87.810603 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -208.668241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.668241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.668241 (E_RNA) where: Base-Base interactions energy: -126.525 where: short stacking energy: -64.041 Base-Backbone interact. energy: -0.571 local terms energy: -81.572431 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -196.399963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.399963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.399963 (E_RNA) where: Base-Base interactions energy: -116.615 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.025 local terms energy: -79.759961 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -15.694 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -20.301 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: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -200.495620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.495620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.495620 (E_RNA) where: Base-Base interactions energy: -134.880 where: short stacking energy: -57.126 Base-Backbone interact. energy: -0.239 local terms energy: -65.376815 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -7.980 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: 395 Temperature: 1.200000 Total energy: -199.579777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.579777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.579777 (E_RNA) where: Base-Base interactions energy: -128.504 where: short stacking energy: -57.703 Base-Backbone interact. energy: -0.457 local terms energy: -70.619088 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -15.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -99.529039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.529039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.529039 (E_RNA) where: Base-Base interactions energy: -40.350 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.007 local terms energy: -59.171453 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -89.138903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.138903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.138903 (E_RNA) where: Base-Base interactions energy: -24.989 where: short stacking energy: -21.765 Base-Backbone interact. energy: 1.080 local terms energy: -65.229978 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -4.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -88.223608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.223608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.223608 (E_RNA) where: Base-Base interactions energy: -29.648 where: short stacking energy: -29.648 Base-Backbone interact. energy: 2.136 local terms energy: -60.711121 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -263.983776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.983776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.983776 (E_RNA) where: Base-Base interactions energy: -184.663 where: short stacking energy: -66.860 Base-Backbone interact. energy: -0.534 local terms energy: -78.786448 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -264.323929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.323929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.323929 (E_RNA) where: Base-Base interactions energy: -174.084 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.569 local terms energy: -89.671075 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -223.644203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.644203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.644203 (E_RNA) where: Base-Base interactions energy: -134.668 where: short stacking energy: -73.498 Base-Backbone interact. energy: -0.347 local terms energy: -88.629069 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -201.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.984989 (E_RNA) where: Base-Base interactions energy: -127.983 where: short stacking energy: -55.454 Base-Backbone interact. energy: -0.244 local terms energy: -73.757372 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -206.388972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.388972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.388972 (E_RNA) where: Base-Base interactions energy: -131.071 where: short stacking energy: -58.753 Base-Backbone interact. energy: -1.162 local terms energy: -74.156154 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -196.122334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.122334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.122334 (E_RNA) where: Base-Base interactions energy: -138.071 where: short stacking energy: -65.733 Base-Backbone interact. energy: -0.039 local terms energy: -58.012212 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -189.137277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.137277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.137277 (E_RNA) where: Base-Base interactions energy: -127.552 where: short stacking energy: -53.773 Base-Backbone interact. energy: 0.117 local terms energy: -61.702497 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -99.386649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.386649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.386649 (E_RNA) where: Base-Base interactions energy: -37.570 where: short stacking energy: -15.872 Base-Backbone interact. energy: -1.069 local terms energy: -60.747502 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -14.590 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -85.157158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.157158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.157158 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -35.178 Base-Backbone interact. energy: -0.169 local terms energy: -49.809890 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -82.338137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.338137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.338137 (E_RNA) where: Base-Base interactions energy: -26.933 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.110 local terms energy: -55.295377 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -12.805 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -275.973091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.973091 (E_RNA) where: Base-Base interactions energy: -185.115 where: short stacking energy: -69.254 Base-Backbone interact. energy: -0.712 local terms energy: -90.146002 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -271.979892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.979892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.979892 (E_RNA) where: Base-Base interactions energy: -185.995 where: short stacking energy: -72.007 Base-Backbone interact. energy: -0.747 local terms energy: -85.238109 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -221.168324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.168324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.168324 (E_RNA) where: Base-Base interactions energy: -138.276 where: short stacking energy: -76.865 Base-Backbone interact. energy: -0.734 local terms energy: -82.158614 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -8.658 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: 4, replica: 5 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -209.823532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.823532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.823532 (E_RNA) where: Base-Base interactions energy: -132.997 where: short stacking energy: -68.924 Base-Backbone interact. energy: -0.210 local terms energy: -76.615998 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -206.741334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.741334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.741334 (E_RNA) where: Base-Base interactions energy: -124.092 where: short stacking energy: -66.769 Base-Backbone interact. energy: -0.712 local terms energy: -81.937761 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -17.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -206.530831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.530831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.530831 (E_RNA) where: Base-Base interactions energy: -128.394 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.235 local terms energy: -77.901973 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -18.358 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: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -181.631153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.631153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.631153 (E_RNA) where: Base-Base interactions energy: -112.177 where: short stacking energy: -53.213 Base-Backbone interact. energy: -0.223 local terms energy: -69.230972 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -16.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -90.938336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.938336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.938336 (E_RNA) where: Base-Base interactions energy: -38.778 where: short stacking energy: -31.745 Base-Backbone interact. energy: -0.314 local terms energy: -51.846396 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -11.344 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -89.235589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.235589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.235589 (E_RNA) where: Base-Base interactions energy: -34.983 where: short stacking energy: -28.156 Base-Backbone interact. energy: 0.432 local terms energy: -54.684441 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -78.777045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.777045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.777045 (E_RNA) where: Base-Base interactions energy: -28.076 where: short stacking energy: -20.260 Base-Backbone interact. energy: -0.301 local terms energy: -50.400031 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: 3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -254.671093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.671093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.671093 (E_RNA) where: Base-Base interactions energy: -175.513 where: short stacking energy: -63.029 Base-Backbone interact. energy: -0.382 local terms energy: -78.775683 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.079 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -270.573979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.573979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573979 (E_RNA) where: Base-Base interactions energy: -189.380 where: short stacking energy: -74.789 Base-Backbone interact. energy: 0.604 local terms energy: -81.797302 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -14.331 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -20.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -215.840964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.840964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.840964 (E_RNA) where: Base-Base interactions energy: -130.144 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.106 local terms energy: -85.591562 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -18.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -206.283773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.283773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.283773 (E_RNA) where: Base-Base interactions energy: -124.430 where: short stacking energy: -58.680 Base-Backbone interact. energy: -0.825 local terms energy: -81.029656 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -19.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -203.205961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.205961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.205961 (E_RNA) where: Base-Base interactions energy: -123.472 where: short stacking energy: -59.818 Base-Backbone interact. energy: -0.142 local terms energy: -79.592607 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -195.056491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.056491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.056491 (E_RNA) where: Base-Base interactions energy: -119.835 where: short stacking energy: -60.486 Base-Backbone interact. energy: -0.101 local terms energy: -75.120266 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -204.169698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.169698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.169698 (E_RNA) where: Base-Base interactions energy: -132.532 where: short stacking energy: -63.838 Base-Backbone interact. energy: -0.061 local terms energy: -71.576505 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.731 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -99.429941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.429941 (E_RNA) where: Base-Base interactions energy: -28.988 where: short stacking energy: -28.988 Base-Backbone interact. energy: -0.025 local terms energy: -70.416197 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -93.581825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.581825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.581825 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -25.868 Base-Backbone interact. energy: -0.668 local terms energy: -46.334948 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -9.174 flat angles C4'-P-C4' energy: -15.122 flat angles P-C4'-P energy: -6.632 tors. eta vs tors. theta energy: 2.632 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: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -81.925077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.925077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.925077 (E_RNA) where: Base-Base interactions energy: -34.726 where: short stacking energy: -26.568 Base-Backbone interact. energy: -0.304 local terms energy: -46.894969 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -2.074 tors. eta vs tors. theta energy: -1.844 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -248.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783880 (E_RNA) where: Base-Base interactions energy: -162.890 where: short stacking energy: -62.974 Base-Backbone interact. energy: 0.103 local terms energy: -85.997222 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -18.460 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -254.610388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.610388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.610388 (E_RNA) where: Base-Base interactions energy: -170.246 where: short stacking energy: -68.595 Base-Backbone interact. energy: -0.584 local terms energy: -83.780387 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -213.202146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.202146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.202146 (E_RNA) where: Base-Base interactions energy: -137.783 where: short stacking energy: -69.239 Base-Backbone interact. energy: -0.073 local terms energy: -75.346586 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -14.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -223.694714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.694714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.694714 (E_RNA) where: Base-Base interactions energy: -144.736 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.318 local terms energy: -78.640217 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -14.473 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: 399 Temperature: 1.100000 Total energy: -202.540018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.540018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.540018 (E_RNA) where: Base-Base interactions energy: -126.396 where: short stacking energy: -50.543 Base-Backbone interact. energy: 0.503 local terms energy: -76.646725 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -212.906717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.906717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.906717 (E_RNA) where: Base-Base interactions energy: -139.396 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.096 local terms energy: -73.414280 where: bonds (distance) C4'-P energy: -10.537 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -16.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -186.097502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.097502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.097502 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -55.545 Base-Backbone interact. energy: 0.057 local terms energy: -78.580064 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -13.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -102.273045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.273045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.273045 (E_RNA) where: Base-Base interactions energy: -39.628 where: short stacking energy: -22.694 Base-Backbone interact. energy: 0.565 local terms energy: -63.210175 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -12.885 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -101.090093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.090093 (E_RNA) where: Base-Base interactions energy: -49.585 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.349 local terms energy: -51.155903 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -112.274952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274952 (E_RNA) where: Base-Base interactions energy: -60.905 where: short stacking energy: -23.598 Base-Backbone interact. energy: -0.321 local terms energy: -51.049054 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -7.268 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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -278.890096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.890096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.890096 (E_RNA) where: Base-Base interactions energy: -188.700 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.800 local terms energy: -89.390090 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -22.907 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: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -265.224572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.224572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.224572 (E_RNA) where: Base-Base interactions energy: -178.324 where: short stacking energy: -67.259 Base-Backbone interact. energy: -2.128 local terms energy: -84.772043 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -18.200 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: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -208.461095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.461095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.461095 (E_RNA) where: Base-Base interactions energy: -130.824 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.280 local terms energy: -77.356607 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -219.121232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.121232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.121232 (E_RNA) where: Base-Base interactions energy: -131.204 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.003 local terms energy: -87.913855 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -24.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -211.951668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.951668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951668 (E_RNA) where: Base-Base interactions energy: -137.216 where: short stacking energy: -65.152 Base-Backbone interact. energy: -0.211 local terms energy: -74.524352 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -183.213670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.213670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.213670 (E_RNA) where: Base-Base interactions energy: -111.159 where: short stacking energy: -42.598 Base-Backbone interact. energy: -0.916 local terms energy: -71.138557 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -182.697323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.697323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.697323 (E_RNA) where: Base-Base interactions energy: -112.813 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.190 local terms energy: -69.694008 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -92.228148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.228148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.228148 (E_RNA) where: Base-Base interactions energy: -40.221 where: short stacking energy: -31.847 Base-Backbone interact. energy: -0.344 local terms energy: -51.662754 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -12.133 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -86.239107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.239107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.239107 (E_RNA) where: Base-Base interactions energy: -33.806 where: short stacking energy: -22.138 Base-Backbone interact. energy: 0.149 local terms energy: -52.581887 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -15.297 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -10.391 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: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -91.330586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.330586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.330586 (E_RNA) where: Base-Base interactions energy: -38.559 where: short stacking energy: -26.795 Base-Backbone interact. energy: -0.193 local terms energy: -52.579319 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: 1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -268.195143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.195143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.195143 (E_RNA) where: Base-Base interactions energy: -180.743 where: short stacking energy: -76.311 Base-Backbone interact. energy: -0.605 local terms energy: -86.846909 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -21.011 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -255.558620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.558620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.558620 (E_RNA) where: Base-Base interactions energy: -176.776 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.326 local terms energy: -78.456974 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -16.178 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: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -211.269897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.269897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.269897 (E_RNA) where: Base-Base interactions energy: -129.198 where: short stacking energy: -64.040 Base-Backbone interact. energy: -0.003 local terms energy: -82.069780 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -203.620112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.620112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.620112 (E_RNA) where: Base-Base interactions energy: -125.171 where: short stacking energy: -58.519 Base-Backbone interact. energy: 0.317 local terms energy: -78.765962 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -203.922941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.922941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.922941 (E_RNA) where: Base-Base interactions energy: -118.582 where: short stacking energy: -54.840 Base-Backbone interact. energy: -0.775 local terms energy: -84.566084 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -199.786969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.786969 (E_RNA) where: Base-Base interactions energy: -128.885 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.011 local terms energy: -70.890778 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -177.558591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.558591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.558591 (E_RNA) where: Base-Base interactions energy: -106.825 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.048 local terms energy: -70.686044 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -89.188754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.188754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.188754 (E_RNA) where: Base-Base interactions energy: -30.519 where: short stacking energy: -28.907 Base-Backbone interact. energy: -0.180 local terms energy: -58.489191 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: 0.989 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -87.500710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.500710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.500710 (E_RNA) where: Base-Base interactions energy: -27.674 where: short stacking energy: -27.674 Base-Backbone interact. energy: -0.025 local terms energy: -59.801144 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -94.583081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.583081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.583081 (E_RNA) where: Base-Base interactions energy: -32.526 where: short stacking energy: -29.201 Base-Backbone interact. energy: -0.235 local terms energy: -61.822749 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -266.020333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.020333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.020333 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -70.560 Base-Backbone interact. energy: 0.258 local terms energy: -88.924677 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -252.829815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.829815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.829815 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -72.225 Base-Backbone interact. energy: -1.320 local terms energy: -79.781171 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -18.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -224.506185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.506185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.506185 (E_RNA) where: Base-Base interactions energy: -133.761 where: short stacking energy: -62.274 Base-Backbone interact. energy: -0.001 local terms energy: -90.744636 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -21.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -211.748956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.748956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.748956 (E_RNA) where: Base-Base interactions energy: -136.010 where: short stacking energy: -60.390 Base-Backbone interact. energy: 0.917 local terms energy: -76.655513 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -209.236336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.236336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.236336 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.776 local terms energy: -84.555268 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -175.886698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.886698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.886698 (E_RNA) where: Base-Base interactions energy: -109.860 where: short stacking energy: -50.732 Base-Backbone interact. energy: -0.119 local terms energy: -65.907696 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -12.236 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -10.667 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: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -189.102941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.102941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.102941 (E_RNA) where: Base-Base interactions energy: -112.986 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.223 local terms energy: -75.893446 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -89.673246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.673246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.673246 (E_RNA) where: Base-Base interactions energy: -28.959 where: short stacking energy: -21.267 Base-Backbone interact. energy: -2.153 local terms energy: -58.561280 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: 1.387 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: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -98.242074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.242074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.242074 (E_RNA) where: Base-Base interactions energy: -43.589 where: short stacking energy: -39.965 Base-Backbone interact. energy: -0.110 local terms energy: -54.542780 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -10.407 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -96.443089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.443089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.443089 (E_RNA) where: Base-Base interactions energy: -46.422 where: short stacking energy: -26.992 Base-Backbone interact. energy: -0.702 local terms energy: -49.319688 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: 3.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -271.304230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.304230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.304230 (E_RNA) where: Base-Base interactions energy: -181.469 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.134 local terms energy: -89.700417 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -21.065 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: 403 Temperature: 0.950000 Total energy: -259.253098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.253098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.253098 (E_RNA) where: Base-Base interactions energy: -172.712 where: short stacking energy: -70.332 Base-Backbone interact. energy: -0.388 local terms energy: -86.153241 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -24.068 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: 403 Temperature: 1.000000 Total energy: -219.858306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.858306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.858306 (E_RNA) where: Base-Base interactions energy: -132.836 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.037 local terms energy: -86.985503 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -17.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -207.776702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776702 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -56.309 Base-Backbone interact. energy: -0.132 local terms energy: -82.482476 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -13.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -213.797107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.797107 (E_RNA) where: Base-Base interactions energy: -140.073 where: short stacking energy: -64.662 Base-Backbone interact. energy: 0.955 local terms energy: -74.679714 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -9.402 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -17.661 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -201.466539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.466539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.466539 (E_RNA) where: Base-Base interactions energy: -130.044 where: short stacking energy: -54.662 Base-Backbone interact. energy: -0.379 local terms energy: -71.044051 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -13.066 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: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -110.842975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.842975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.842975 (E_RNA) where: Base-Base interactions energy: -52.504 where: short stacking energy: -31.494 Base-Backbone interact. energy: -0.183 local terms energy: -58.156740 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -103.506837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.506837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.506837 (E_RNA) where: Base-Base interactions energy: -55.760 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.269 local terms energy: -47.478348 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -12.730 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -107.700290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.700290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.700290 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.117 local terms energy: -57.121273 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -82.724232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.724232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.724232 (E_RNA) where: Base-Base interactions energy: -30.887 where: short stacking energy: -17.530 Base-Backbone interact. energy: -0.498 local terms energy: -51.339930 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -266.664710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.664710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.664710 (E_RNA) where: Base-Base interactions energy: -188.163 where: short stacking energy: -74.519 Base-Backbone interact. energy: -0.577 local terms energy: -77.923931 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -18.914 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -18.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -267.629313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.629313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.629313 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -73.888 Base-Backbone interact. energy: -0.707 local terms energy: -77.418319 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.452 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -233.671061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.671061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.671061 (E_RNA) where: Base-Base interactions energy: -155.740 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.065 local terms energy: -77.866369 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -213.963024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.963024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.963024 (E_RNA) where: Base-Base interactions energy: -136.194 where: short stacking energy: -76.614 Base-Backbone interact. energy: 1.355 local terms energy: -79.124193 where: bonds (distance) C4'-P energy: -9.949 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -204.202917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.202917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.202917 (E_RNA) where: Base-Base interactions energy: -131.959 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.664 local terms energy: -71.579715 where: bonds (distance) C4'-P energy: -14.072 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -15.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -205.780350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.780350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.780350 (E_RNA) where: Base-Base interactions energy: -127.276 where: short stacking energy: -57.458 Base-Backbone interact. energy: -0.722 local terms energy: -77.782285 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -22.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -126.072021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.072021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.072021 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -44.673 Base-Backbone interact. energy: 0.479 local terms energy: -76.873304 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -114.771969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.771969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.771969 (E_RNA) where: Base-Base interactions energy: -58.868 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.101 local terms energy: -55.803272 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -2.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -89.014066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.014066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.014066 (E_RNA) where: Base-Base interactions energy: -33.660 where: short stacking energy: -33.660 Base-Backbone interact. energy: 0.494 local terms energy: -55.847735 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -1.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -103.722959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.722959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.722959 (E_RNA) where: Base-Base interactions energy: -47.364 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.210 local terms energy: -56.148720 where: bonds (distance) C4'-P energy: -5.776 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -9.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -269.146741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.146741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.146741 (E_RNA) where: Base-Base interactions energy: -180.689 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.989 local terms energy: -87.468930 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -23.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -262.868928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.868928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.868928 (E_RNA) where: Base-Base interactions energy: -181.017 where: short stacking energy: -67.991 Base-Backbone interact. energy: -0.892 local terms energy: -80.959886 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -19.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -213.702045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.702045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.702045 (E_RNA) where: Base-Base interactions energy: -130.893 where: short stacking energy: -64.443 Base-Backbone interact. energy: -0.633 local terms energy: -82.175416 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -17.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -219.744290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.744290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.744290 (E_RNA) where: Base-Base interactions energy: -154.495 where: short stacking energy: -72.256 Base-Backbone interact. energy: -0.230 local terms energy: -65.019486 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -15.703 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -212.078483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.078483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.078483 (E_RNA) where: Base-Base interactions energy: -141.396 where: short stacking energy: -74.331 Base-Backbone interact. energy: -0.656 local terms energy: -70.026196 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -13.660 flat angles P-C4'-P energy: -3.585 tors. eta vs tors. theta energy: -20.193 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -208.285187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.285187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.285187 (E_RNA) where: Base-Base interactions energy: -133.692 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.294 local terms energy: -74.299292 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -17.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -100.268516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.268516 (E_RNA) where: Base-Base interactions energy: -43.445 where: short stacking energy: -43.445 Base-Backbone interact. energy: -0.190 local terms energy: -56.633990 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -4.413 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -90.951894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.951894 (E_RNA) where: Base-Base interactions energy: -38.690 where: short stacking energy: -15.234 Base-Backbone interact. energy: 0.068 local terms energy: -52.329264 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -87.952289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.952289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.952289 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -22.058 Base-Backbone interact. energy: -0.100 local terms energy: -52.561243 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -86.971952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.971952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.971952 (E_RNA) where: Base-Base interactions energy: -32.046 where: short stacking energy: -31.450 Base-Backbone interact. energy: -0.410 local terms energy: -54.515660 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -260.109522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.109522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.109522 (E_RNA) where: Base-Base interactions energy: -174.296 where: short stacking energy: -76.729 Base-Backbone interact. energy: 0.659 local terms energy: -86.472890 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -259.311282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.311282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.311282 (E_RNA) where: Base-Base interactions energy: -177.717 where: short stacking energy: -75.451 Base-Backbone interact. energy: 0.415 local terms energy: -82.009375 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -12.487 flat angles P-C4'-P energy: -8.006 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -204.791054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.791054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.791054 (E_RNA) where: Base-Base interactions energy: -125.221 where: short stacking energy: -66.642 Base-Backbone interact. energy: 0.003 local terms energy: -79.573654 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -205.055721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.055721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.055721 (E_RNA) where: Base-Base interactions energy: -125.698 where: short stacking energy: -58.487 Base-Backbone interact. energy: -0.620 local terms energy: -78.737388 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -208.660802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.660802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.660802 (E_RNA) where: Base-Base interactions energy: -126.392 where: short stacking energy: -60.444 Base-Backbone interact. energy: -0.138 local terms energy: -82.131038 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -17.088 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: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -198.131863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.131863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.131863 (E_RNA) where: Base-Base interactions energy: -121.219 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.344 local terms energy: -76.568409 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -13.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -97.289523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.289523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.289523 (E_RNA) where: Base-Base interactions energy: -34.014 where: short stacking energy: -23.977 Base-Backbone interact. energy: 0.656 local terms energy: -63.931233 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -95.361503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.361503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.361503 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -26.258 Base-Backbone interact. energy: -0.769 local terms energy: -53.425558 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -95.968386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.968386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.968386 (E_RNA) where: Base-Base interactions energy: -41.256 where: short stacking energy: -27.610 Base-Backbone interact. energy: -1.323 local terms energy: -53.389901 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -5.511 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -87.000227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.000227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.000227 (E_RNA) where: Base-Base interactions energy: -25.789 where: short stacking energy: -21.951 Base-Backbone interact. energy: -1.228 local terms energy: -59.983256 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -9.805 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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -269.136486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.136486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.136486 (E_RNA) where: Base-Base interactions energy: -176.711 where: short stacking energy: -65.047 Base-Backbone interact. energy: -0.612 local terms energy: -91.813867 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -265.254921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.254921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.254921 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -82.104 Base-Backbone interact. energy: 0.013 local terms energy: -77.870422 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -222.707361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.707361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.707361 (E_RNA) where: Base-Base interactions energy: -144.110 where: short stacking energy: -69.056 Base-Backbone interact. energy: -0.255 local terms energy: -78.342390 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -20.795 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: 407 Temperature: 1.050000 Total energy: -211.324196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.324196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.324196 (E_RNA) where: Base-Base interactions energy: -132.872 where: short stacking energy: -51.590 Base-Backbone interact. energy: -0.437 local terms energy: -78.014624 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -14.119 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: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -200.853649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.853649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.853649 (E_RNA) where: Base-Base interactions energy: -125.667 where: short stacking energy: -62.477 Base-Backbone interact. energy: -0.292 local terms energy: -74.894333 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -199.701440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.701440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.701440 (E_RNA) where: Base-Base interactions energy: -121.204 where: short stacking energy: -57.672 Base-Backbone interact. energy: -0.006 local terms energy: -78.491182 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -103.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.256679 (E_RNA) where: Base-Base interactions energy: -47.543 where: short stacking energy: -37.484 Base-Backbone interact. energy: -0.088 local terms energy: -55.625902 where: bonds (distance) C4'-P energy: -8.604 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -5.213 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -109.782344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.782344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.782344 (E_RNA) where: Base-Base interactions energy: -52.155 where: short stacking energy: -48.572 Base-Backbone interact. energy: -0.024 local terms energy: -57.603262 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -5.670 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -8.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -98.991854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.991854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.991854 (E_RNA) where: Base-Base interactions energy: -33.467 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.230 local terms energy: -65.294801 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -92.746172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.746172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.746172 (E_RNA) where: Base-Base interactions energy: -30.299 where: short stacking energy: -27.485 Base-Backbone interact. energy: -0.087 local terms energy: -62.360460 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -272.410065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.410065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.410065 (E_RNA) where: Base-Base interactions energy: -182.438 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.784 local terms energy: -89.188633 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -260.157324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.157324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.157324 (E_RNA) where: Base-Base interactions energy: -174.999 where: short stacking energy: -64.603 Base-Backbone interact. energy: 0.245 local terms energy: -85.403770 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -211.814889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.814889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.814889 (E_RNA) where: Base-Base interactions energy: -130.002 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.006 local terms energy: -81.807312 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -17.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -206.304642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.304642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.304642 (E_RNA) where: Base-Base interactions energy: -118.731 where: short stacking energy: -56.762 Base-Backbone interact. energy: -0.101 local terms energy: -87.473142 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -207.165328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.165328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.165328 (E_RNA) where: Base-Base interactions energy: -129.190 where: short stacking energy: -57.005 Base-Backbone interact. energy: -0.779 local terms energy: -77.196380 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -192.766665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.766665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.766665 (E_RNA) where: Base-Base interactions energy: -122.222 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.004 local terms energy: -70.540156 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -12.840 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -132.321537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.321537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.321537 (E_RNA) where: Base-Base interactions energy: -68.915 where: short stacking energy: -47.115 Base-Backbone interact. energy: -0.633 local terms energy: -62.773165 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -9.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -100.269007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.269007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.269007 (E_RNA) where: Base-Base interactions energy: -35.348 where: short stacking energy: -35.348 Base-Backbone interact. energy: -0.271 local terms energy: -64.649792 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -4.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -92.473507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.473507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.473507 (E_RNA) where: Base-Base interactions energy: -36.593 where: short stacking energy: -33.057 Base-Backbone interact. energy: -0.047 local terms energy: -55.833115 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -96.099142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.099142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.099142 (E_RNA) where: Base-Base interactions energy: -37.231 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.398 local terms energy: -58.470459 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -267.534496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.534496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.534496 (E_RNA) where: Base-Base interactions energy: -175.069 where: short stacking energy: -75.310 Base-Backbone interact. energy: -1.425 local terms energy: -91.040736 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -278.520065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.520065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.520065 (E_RNA) where: Base-Base interactions energy: -189.393 where: short stacking energy: -69.287 Base-Backbone interact. energy: -0.207 local terms energy: -88.920408 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -223.434873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.434873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.434873 (E_RNA) where: Base-Base interactions energy: -139.482 where: short stacking energy: -59.676 Base-Backbone interact. energy: 0.122 local terms energy: -84.075312 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -15.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -211.114846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.114846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.114846 (E_RNA) where: Base-Base interactions energy: -138.092 where: short stacking energy: -69.266 Base-Backbone interact. energy: -0.311 local terms energy: -72.712396 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -18.876 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: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -196.682700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.682700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.682700 (E_RNA) where: Base-Base interactions energy: -122.067 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.212 local terms energy: -74.403612 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -14.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -188.169288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.169288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.169288 (E_RNA) where: Base-Base interactions energy: -118.288 where: short stacking energy: -57.204 Base-Backbone interact. energy: 0.369 local terms energy: -70.250911 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -11.051 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: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -136.544478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.544478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.544478 (E_RNA) where: Base-Base interactions energy: -62.884 where: short stacking energy: -38.186 Base-Backbone interact. energy: -0.268 local terms energy: -73.392941 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -100.796367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.796367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.796367 (E_RNA) where: Base-Base interactions energy: -30.382 where: short stacking energy: -30.332 Base-Backbone interact. energy: -0.274 local terms energy: -70.140868 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -89.357765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.357765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.357765 (E_RNA) where: Base-Base interactions energy: -29.858 where: short stacking energy: -25.760 Base-Backbone interact. energy: -0.137 local terms energy: -59.362911 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -2.506 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -77.978019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.978019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.978019 (E_RNA) where: Base-Base interactions energy: -23.582 where: short stacking energy: -22.885 Base-Backbone interact. energy: 0.156 local terms energy: -54.552235 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -272.916617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.916617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.916617 (E_RNA) where: Base-Base interactions energy: -188.715 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.218 local terms energy: -83.984092 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -17.389 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: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -254.055896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.055896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.055896 (E_RNA) where: Base-Base interactions energy: -159.411 where: short stacking energy: -70.639 Base-Backbone interact. energy: -0.947 local terms energy: -93.697700 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -222.007128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.007128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.007128 (E_RNA) where: Base-Base interactions energy: -145.883 where: short stacking energy: -68.341 Base-Backbone interact. energy: -0.076 local terms energy: -76.048186 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -15.252 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -18.551 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -216.141164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.141164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.141164 (E_RNA) where: Base-Base interactions energy: -137.393 where: short stacking energy: -61.439 Base-Backbone interact. energy: -1.874 local terms energy: -76.873804 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -12.299 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -17.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -203.629888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.629888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.629888 (E_RNA) where: Base-Base interactions energy: -127.637 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.905 local terms energy: -75.087027 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -13.277 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -211.327862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.327862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.327862 (E_RNA) where: Base-Base interactions energy: -132.962 where: short stacking energy: -64.637 Base-Backbone interact. energy: -1.835 local terms energy: -76.530729 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -109.023594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.023594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.023594 (E_RNA) where: Base-Base interactions energy: -52.086 where: short stacking energy: -25.623 Base-Backbone interact. energy: 1.252 local terms energy: -58.189458 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -0.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -95.422131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.422131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.422131 (E_RNA) where: Base-Base interactions energy: -38.039 where: short stacking energy: -29.997 Base-Backbone interact. energy: 0.099 local terms energy: -57.482027 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -12.779 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -94.150334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.150334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.150334 (E_RNA) where: Base-Base interactions energy: -37.003 where: short stacking energy: -31.825 Base-Backbone interact. energy: 1.008 local terms energy: -58.155440 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -83.395701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.395701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.395701 (E_RNA) where: Base-Base interactions energy: -26.911 where: short stacking energy: -25.870 Base-Backbone interact. energy: -1.006 local terms energy: -55.478702 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -8.167 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -275.601995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.601995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.601995 (E_RNA) where: Base-Base interactions energy: -193.507 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.076 local terms energy: -82.018805 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -21.327 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: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -271.677055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.677055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.677055 (E_RNA) where: Base-Base interactions energy: -184.417 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.483 local terms energy: -86.776508 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -19.394 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: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -213.016493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.016493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.016493 (E_RNA) where: Base-Base interactions energy: -135.811 where: short stacking energy: -62.120 Base-Backbone interact. energy: 0.230 local terms energy: -77.434914 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -13.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -207.787591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.787591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.787591 (E_RNA) where: Base-Base interactions energy: -127.903 where: short stacking energy: -63.096 Base-Backbone interact. energy: 0.296 local terms energy: -80.181387 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -15.779 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: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -201.274466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.274466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.274466 (E_RNA) where: Base-Base interactions energy: -122.390 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.133 local terms energy: -78.750888 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -189.764606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.764606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.764606 (E_RNA) where: Base-Base interactions energy: -123.182 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.017 local terms energy: -66.564774 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -12.936 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: 411 Temperature: 1.200000 Total energy: -122.193136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.193136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.193136 (E_RNA) where: Base-Base interactions energy: -76.123 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.378 local terms energy: -45.691905 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -2.637 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -103.420686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.420686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.420686 (E_RNA) where: Base-Base interactions energy: -40.130 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.280 local terms energy: -63.010452 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -86.774769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.774769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.774769 (E_RNA) where: Base-Base interactions energy: -30.653 where: short stacking energy: -15.655 Base-Backbone interact. energy: -2.069 local terms energy: -54.052780 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: 3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -93.527023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.527023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.527023 (E_RNA) where: Base-Base interactions energy: -39.816 where: short stacking energy: -23.763 Base-Backbone interact. energy: -0.212 local terms energy: -53.498884 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -269.252439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.252439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.252439 (E_RNA) where: Base-Base interactions energy: -186.909 where: short stacking energy: -71.574 Base-Backbone interact. energy: 0.587 local terms energy: -82.930808 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -18.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -254.064141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.064141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.064141 (E_RNA) where: Base-Base interactions energy: -174.083 where: short stacking energy: -68.278 Base-Backbone interact. energy: -0.624 local terms energy: -79.356849 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -20.980 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -222.866511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.866511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.866511 (E_RNA) where: Base-Base interactions energy: -137.187 where: short stacking energy: -70.630 Base-Backbone interact. energy: -0.209 local terms energy: -85.470627 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -215.928402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.928402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.928402 (E_RNA) where: Base-Base interactions energy: -133.524 where: short stacking energy: -72.759 Base-Backbone interact. energy: -0.004 local terms energy: -82.400280 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -9.427 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: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -195.284909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.284909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.284909 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -51.589 Base-Backbone interact. energy: -0.774 local terms energy: -75.931955 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -12.755 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: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -198.705971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.705971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.705971 (E_RNA) where: Base-Base interactions energy: -126.670 where: short stacking energy: -63.617 Base-Backbone interact. energy: -0.104 local terms energy: -71.931710 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -13.027 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -100.462625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.462625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.462625 (E_RNA) where: Base-Base interactions energy: -43.561 where: short stacking energy: -22.696 Base-Backbone interact. energy: -0.507 local terms energy: -56.394357 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -4.361 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -110.091786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.091786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.091786 (E_RNA) where: Base-Base interactions energy: -51.167 where: short stacking energy: -38.270 Base-Backbone interact. energy: -0.199 local terms energy: -58.725581 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -2.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -100.741614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.741614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.741614 (E_RNA) where: Base-Base interactions energy: -40.484 where: short stacking energy: -35.049 Base-Backbone interact. energy: -0.103 local terms energy: -60.154709 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -80.314104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.314104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.314104 (E_RNA) where: Base-Base interactions energy: -33.059 where: short stacking energy: -19.081 Base-Backbone interact. energy: -0.266 local terms energy: -46.988820 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -12.470 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -280.750218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.750218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.750218 (E_RNA) where: Base-Base interactions energy: -192.992 where: short stacking energy: -76.411 Base-Backbone interact. energy: -0.541 local terms energy: -87.216964 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -267.855506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.855506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.855506 (E_RNA) where: Base-Base interactions energy: -177.811 where: short stacking energy: -79.603 Base-Backbone interact. energy: 1.859 local terms energy: -91.903825 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -210.253438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.253438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.253438 (E_RNA) where: Base-Base interactions energy: -123.406 where: short stacking energy: -60.023 Base-Backbone interact. energy: -0.271 local terms energy: -86.576620 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -14.595 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -208.912097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.912097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.912097 (E_RNA) where: Base-Base interactions energy: -125.046 where: short stacking energy: -63.532 Base-Backbone interact. energy: 0.283 local terms energy: -84.149091 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -190.589561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.589561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.589561 (E_RNA) where: Base-Base interactions energy: -119.785 where: short stacking energy: -55.656 Base-Backbone interact. energy: -0.188 local terms energy: -70.617032 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -14.693 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: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -188.126419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.126419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.126419 (E_RNA) where: Base-Base interactions energy: -115.601 where: short stacking energy: -60.968 Base-Backbone interact. energy: -0.434 local terms energy: -72.091093 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -15.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -102.204320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.204320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.204320 (E_RNA) where: Base-Base interactions energy: -36.548 where: short stacking energy: -23.008 Base-Backbone interact. energy: -0.704 local terms energy: -64.951976 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -7.855 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: 3 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -106.650197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.650197 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.129 local terms energy: -61.515180 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -11.734 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -93.202483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.202483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.202483 (E_RNA) where: Base-Base interactions energy: -28.685 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.031 local terms energy: -64.486519 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -82.367785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.367785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.367785 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -28.731 Base-Backbone interact. energy: -0.119 local terms energy: -53.517344 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -16.016 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -259.215485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.215485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.215485 (E_RNA) where: Base-Base interactions energy: -177.915 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.787 local terms energy: -80.513503 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -19.938 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: 4 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -254.724306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.724306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.724306 (E_RNA) where: Base-Base interactions energy: -178.127 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.703 local terms energy: -75.893797 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -12.783 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -16.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -218.384204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.384204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.384204 (E_RNA) where: Base-Base interactions energy: -145.175 where: short stacking energy: -63.500 Base-Backbone interact. energy: -0.119 local terms energy: -73.090288 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -195.773059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.773059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.773059 (E_RNA) where: Base-Base interactions energy: -119.553 where: short stacking energy: -48.627 Base-Backbone interact. energy: -0.469 local terms energy: -75.751286 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -13.193 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: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -199.552672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.552672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.552672 (E_RNA) where: Base-Base interactions energy: -123.579 where: short stacking energy: -65.120 Base-Backbone interact. energy: 1.325 local terms energy: -77.298714 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -13.918 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -194.355290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.355290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.355290 (E_RNA) where: Base-Base interactions energy: -119.430 where: short stacking energy: -55.724 Base-Backbone interact. energy: 1.359 local terms energy: -76.283651 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -102.751888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751888 (E_RNA) where: Base-Base interactions energy: -34.213 where: short stacking energy: -34.213 Base-Backbone interact. energy: -0.072 local terms energy: -68.466697 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -91.008173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.008173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.008173 (E_RNA) where: Base-Base interactions energy: -40.642 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.335 local terms energy: -50.031485 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -91.387598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.387598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.387598 (E_RNA) where: Base-Base interactions energy: -31.716 where: short stacking energy: -30.348 Base-Backbone interact. energy: -1.210 local terms energy: -58.461239 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -89.943359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.943359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.943359 (E_RNA) where: Base-Base interactions energy: -29.957 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.077 local terms energy: -59.909298 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -264.760401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.760401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.760401 (E_RNA) where: Base-Base interactions energy: -177.937 where: short stacking energy: -68.455 Base-Backbone interact. energy: -0.194 local terms energy: -86.628787 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -18.476 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: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -265.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.934976 (E_RNA) where: Base-Base interactions energy: -179.523 where: short stacking energy: -73.470 Base-Backbone interact. energy: -0.559 local terms energy: -85.853450 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -217.373179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.373179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.373179 (E_RNA) where: Base-Base interactions energy: -141.712 where: short stacking energy: -65.977 Base-Backbone interact. energy: 0.992 local terms energy: -76.652570 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -202.581050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.581050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.581050 (E_RNA) where: Base-Base interactions energy: -127.720 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.110 local terms energy: -74.750490 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -12.583 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -195.149608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.149608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.149608 (E_RNA) where: Base-Base interactions energy: -124.555 where: short stacking energy: -60.108 Base-Backbone interact. energy: -0.119 local terms energy: -70.474907 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -12.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -191.891148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.891148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.891148 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -45.498 Base-Backbone interact. energy: -0.098 local terms energy: -82.181925 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -96.415981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.415981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.415981 (E_RNA) where: Base-Base interactions energy: -34.199 where: short stacking energy: -34.199 Base-Backbone interact. energy: -1.677 local terms energy: -60.540224 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -101.390221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.390221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.390221 (E_RNA) where: Base-Base interactions energy: -42.651 where: short stacking energy: -38.457 Base-Backbone interact. energy: -0.201 local terms energy: -58.538445 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -11.265 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -89.903529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.903529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.903529 (E_RNA) where: Base-Base interactions energy: -38.594 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.456 local terms energy: -50.853623 where: bonds (distance) C4'-P energy: -12.792 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -5.637 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: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -89.095151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.095151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.095151 (E_RNA) where: Base-Base interactions energy: -36.601 where: short stacking energy: -27.419 Base-Backbone interact. energy: -0.283 local terms energy: -52.211181 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -276.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.166771 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -68.581 Base-Backbone interact. energy: -0.504 local terms energy: -87.954687 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -21.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -258.168032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.168032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.168032 (E_RNA) where: Base-Base interactions energy: -172.465 where: short stacking energy: -73.515 Base-Backbone interact. energy: 0.452 local terms energy: -86.154968 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -200.212635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.212635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.212635 (E_RNA) where: Base-Base interactions energy: -124.247 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.100 local terms energy: -75.865990 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -13.282 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: 416 Temperature: 1.050000 Total energy: -205.110055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.110055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.110055 (E_RNA) where: Base-Base interactions energy: -128.379 where: short stacking energy: -64.186 Base-Backbone interact. energy: -0.283 local terms energy: -76.448371 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -193.991596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.991596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.991596 (E_RNA) where: Base-Base interactions energy: -116.993 where: short stacking energy: -51.832 Base-Backbone interact. energy: -0.131 local terms energy: -76.867459 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -186.830458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.830458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830458 (E_RNA) where: Base-Base interactions energy: -119.013 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.176 local terms energy: -67.641469 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.182 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: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -120.329436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.329436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.329436 (E_RNA) where: Base-Base interactions energy: -58.124 where: short stacking energy: -42.999 Base-Backbone interact. energy: -1.109 local terms energy: -61.096157 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -12.523 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: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -95.321921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.321921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.321921 (E_RNA) where: Base-Base interactions energy: -35.105 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.201 local terms energy: -60.016527 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -97.951760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.951760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.951760 (E_RNA) where: Base-Base interactions energy: -47.260 where: short stacking energy: -32.348 Base-Backbone interact. energy: -1.092 local terms energy: -49.599823 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: 1.852 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: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -85.163992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.163992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.163992 (E_RNA) where: Base-Base interactions energy: -34.358 where: short stacking energy: -33.963 Base-Backbone interact. energy: -0.646 local terms energy: -50.160174 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -13.220 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -267.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.938032 (E_RNA) where: Base-Base interactions energy: -182.659 where: short stacking energy: -62.820 Base-Backbone interact. energy: -0.764 local terms energy: -84.515078 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -220.621351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.621351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.621351 (E_RNA) where: Base-Base interactions energy: -138.131 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.204 local terms energy: -82.286160 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -17.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -245.773606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.773606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.773606 (E_RNA) where: Base-Base interactions energy: -158.187 where: short stacking energy: -69.751 Base-Backbone interact. energy: 0.022 local terms energy: -87.608963 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -19.257 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: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -208.429747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.429747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.429747 (E_RNA) where: Base-Base interactions energy: -134.392 where: short stacking energy: -65.760 Base-Backbone interact. energy: -0.597 local terms energy: -73.441118 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -199.015442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.015442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.015442 (E_RNA) where: Base-Base interactions energy: -121.431 where: short stacking energy: -60.921 Base-Backbone interact. energy: -0.104 local terms energy: -77.479696 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -199.994666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.994666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.994666 (E_RNA) where: Base-Base interactions energy: -129.670 where: short stacking energy: -70.153 Base-Backbone interact. energy: 0.104 local terms energy: -70.428821 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -10.842 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -16.411 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: 417 Temperature: 1.200000 Total energy: -108.029484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.029484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.029484 (E_RNA) where: Base-Base interactions energy: -35.582 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.082 local terms energy: -72.365864 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -9.103 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: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -105.211096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.211096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.211096 (E_RNA) where: Base-Base interactions energy: -46.476 where: short stacking energy: -39.071 Base-Backbone interact. energy: -0.356 local terms energy: -58.379391 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -84.035118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.035118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.035118 (E_RNA) where: Base-Base interactions energy: -30.591 where: short stacking energy: -21.180 Base-Backbone interact. energy: -0.462 local terms energy: -52.982668 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -102.545023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.545023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.545023 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.428 local terms energy: -63.015033 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -3.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -269.678165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.678165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.678165 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -75.727 Base-Backbone interact. energy: 0.512 local terms energy: -83.727320 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -17.329 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: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -224.666139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.666139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.666139 (E_RNA) where: Base-Base interactions energy: -142.320 where: short stacking energy: -68.113 Base-Backbone interact. energy: -0.131 local terms energy: -82.214937 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -19.792 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: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -255.464865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.464865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.464865 (E_RNA) where: Base-Base interactions energy: -177.858 where: short stacking energy: -62.435 Base-Backbone interact. energy: 0.540 local terms energy: -78.147012 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -193.377525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.377525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.377525 (E_RNA) where: Base-Base interactions energy: -123.044 where: short stacking energy: -62.036 Base-Backbone interact. energy: 0.303 local terms energy: -70.635816 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -203.453204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.453204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.453204 (E_RNA) where: Base-Base interactions energy: -124.095 where: short stacking energy: -57.392 Base-Backbone interact. energy: -0.170 local terms energy: -79.187284 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -198.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.837639 (E_RNA) where: Base-Base interactions energy: -122.918 where: short stacking energy: -48.308 Base-Backbone interact. energy: -1.194 local terms energy: -74.726395 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -14.462 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -107.900626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.900626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.900626 (E_RNA) where: Base-Base interactions energy: -36.899 where: short stacking energy: -32.462 Base-Backbone interact. energy: 1.673 local terms energy: -72.674498 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -8.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -106.426875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.426875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.426875 (E_RNA) where: Base-Base interactions energy: -47.832 where: short stacking energy: -47.087 Base-Backbone interact. energy: -0.143 local terms energy: -58.452491 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -10.310 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: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -91.059938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.059938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.059938 (E_RNA) where: Base-Base interactions energy: -24.129 where: short stacking energy: -24.466 Base-Backbone interact. energy: 0.229 local terms energy: -67.159605 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -7.302 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: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -82.731860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.731860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.731860 (E_RNA) where: Base-Base interactions energy: -20.832 where: short stacking energy: -19.896 Base-Backbone interact. energy: -0.414 local terms energy: -61.485398 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: 2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -259.304447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.304447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.304447 (E_RNA) where: Base-Base interactions energy: -178.214 where: short stacking energy: -64.609 Base-Backbone interact. energy: -0.771 local terms energy: -80.319814 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -16.596 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -263.342713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.342713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.342713 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -73.263 Base-Backbone interact. energy: -1.596 local terms energy: -83.794168 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -216.498890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.498890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.498890 (E_RNA) where: Base-Base interactions energy: -128.930 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.116 local terms energy: -87.452900 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -18.788 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: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -196.144138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.144138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.144138 (E_RNA) where: Base-Base interactions energy: -122.773 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.080 local terms energy: -73.291199 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -196.575124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.575124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.575124 (E_RNA) where: Base-Base interactions energy: -113.674 where: short stacking energy: -55.459 Base-Backbone interact. energy: -0.872 local terms energy: -82.028815 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -123.873590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.873590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.873590 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -28.081 Base-Backbone interact. energy: 1.010 local terms energy: -58.730358 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -190.668612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.668612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.668612 (E_RNA) where: Base-Base interactions energy: -118.959 where: short stacking energy: -54.492 Base-Backbone interact. energy: -0.126 local terms energy: -71.583850 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -13.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -103.305637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305637 (E_RNA) where: Base-Base interactions energy: -33.812 where: short stacking energy: -31.330 Base-Backbone interact. energy: -0.216 local terms energy: -69.277398 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -6.904 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -91.004125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.004125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.004125 (E_RNA) where: Base-Base interactions energy: -32.446 where: short stacking energy: -31.835 Base-Backbone interact. energy: 1.331 local terms energy: -59.889240 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -80.158840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.158840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.158840 (E_RNA) where: Base-Base interactions energy: -27.090 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.642 local terms energy: -52.426570 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -1.310 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: 1, replica: 4 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -263.781083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.781083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.781083 (E_RNA) where: Base-Base interactions energy: -181.461 where: short stacking energy: -73.160 Base-Backbone interact. energy: 1.374 local terms energy: -83.693436 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -18.244 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -262.850211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.850211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.850211 (E_RNA) where: Base-Base interactions energy: -174.196 where: short stacking energy: -78.672 Base-Backbone interact. energy: -0.517 local terms energy: -88.137708 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -219.892141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.892141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.892141 (E_RNA) where: Base-Base interactions energy: -138.459 where: short stacking energy: -67.449 Base-Backbone interact. energy: -0.009 local terms energy: -81.423988 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -194.681146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.681146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.681146 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -52.976 Base-Backbone interact. energy: -1.553 local terms energy: -78.574458 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -15.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -191.007835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.007835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.007835 (E_RNA) where: Base-Base interactions energy: -112.321 where: short stacking energy: -54.275 Base-Backbone interact. energy: -0.750 local terms energy: -77.936361 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -10.190 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -148.710912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.710912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.710912 (E_RNA) where: Base-Base interactions energy: -74.329 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.635 local terms energy: -73.746392 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -10.833 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: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -188.362018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.362018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.362018 (E_RNA) where: Base-Base interactions energy: -122.169 where: short stacking energy: -55.161 Base-Backbone interact. energy: -0.337 local terms energy: -65.856058 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -91.345901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.345901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.345901 (E_RNA) where: Base-Base interactions energy: -31.920 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.017 local terms energy: -59.408946 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -78.488827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.488827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.488827 (E_RNA) where: Base-Base interactions energy: -29.423 where: short stacking energy: -21.220 Base-Backbone interact. energy: -0.087 local terms energy: -48.979170 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: 0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -86.920734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.920734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.920734 (E_RNA) where: Base-Base interactions energy: -28.304 where: short stacking energy: -28.304 Base-Backbone interact. energy: -0.216 local terms energy: -58.400645 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -2.478 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: 4 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -272.982953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.982953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.982953 (E_RNA) where: Base-Base interactions energy: -184.263 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.605 local terms energy: -88.114474 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -262.457483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.457483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.457483 (E_RNA) where: Base-Base interactions energy: -174.256 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.599 local terms energy: -87.602987 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -219.950188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.950188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.950188 (E_RNA) where: Base-Base interactions energy: -136.900 where: short stacking energy: -69.737 Base-Backbone interact. energy: -0.458 local terms energy: -82.592380 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -10.657 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -199.322987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.322987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.322987 (E_RNA) where: Base-Base interactions energy: -120.751 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.359 local terms energy: -78.213462 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -15.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -194.967245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.967245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.967245 (E_RNA) where: Base-Base interactions energy: -121.088 where: short stacking energy: -57.139 Base-Backbone interact. energy: -0.443 local terms energy: -73.437027 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -16.087 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: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -199.225848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.225848 (E_RNA) where: Base-Base interactions energy: -125.483 where: short stacking energy: -55.747 Base-Backbone interact. energy: -0.002 local terms energy: -73.741440 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -15.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -107.824464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.824464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.824464 (E_RNA) where: Base-Base interactions energy: -35.473 where: short stacking energy: -33.316 Base-Backbone interact. energy: -0.474 local terms energy: -71.877520 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -7.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -101.317522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.317522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.317522 (E_RNA) where: Base-Base interactions energy: -42.682 where: short stacking energy: -23.005 Base-Backbone interact. energy: 0.219 local terms energy: -58.854111 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -2.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -84.234335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.234335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.234335 (E_RNA) where: Base-Base interactions energy: -27.800 where: short stacking energy: -17.304 Base-Backbone interact. energy: -0.182 local terms energy: -56.251658 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -13.322 flat angles C4'-P-C4' energy: -15.798 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: 1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -101.638992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.638992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.638992 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -25.589 Base-Backbone interact. energy: 0.132 local terms energy: -60.489307 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: 0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -265.937895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.937895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.937895 (E_RNA) where: Base-Base interactions energy: -174.553 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.112 local terms energy: -91.273337 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -20.705 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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -268.506842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.506842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.506842 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -77.881 Base-Backbone interact. energy: -0.222 local terms energy: -86.611364 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -210.684644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.684644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.684644 (E_RNA) where: Base-Base interactions energy: -129.742 where: short stacking energy: -61.039 Base-Backbone interact. energy: -1.460 local terms energy: -79.482813 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -202.910205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.910205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.910205 (E_RNA) where: Base-Base interactions energy: -122.967 where: short stacking energy: -64.033 Base-Backbone interact. energy: 0.124 local terms energy: -80.067121 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -193.086058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.086058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.086058 (E_RNA) where: Base-Base interactions energy: -118.017 where: short stacking energy: -52.386 Base-Backbone interact. energy: -0.089 local terms energy: -74.980169 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -193.891601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.891601 (E_RNA) where: Base-Base interactions energy: -120.770 where: short stacking energy: -58.258 Base-Backbone interact. energy: -0.162 local terms energy: -72.960076 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -10.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -105.092880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.092880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.092880 (E_RNA) where: Base-Base interactions energy: -33.939 where: short stacking energy: -30.964 Base-Backbone interact. energy: -0.253 local terms energy: -70.901372 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -108.419598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.419598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.419598 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -43.626 Base-Backbone interact. energy: -0.220 local terms energy: -61.291791 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -3.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -96.527417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.527417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.527417 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.146 local terms energy: -56.357940 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -6.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -87.121705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.121705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.121705 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -31.866 Base-Backbone interact. energy: -0.180 local terms energy: -55.075441 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -6.414 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -269.447102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.447102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.447102 (E_RNA) where: Base-Base interactions energy: -175.830 where: short stacking energy: -70.065 Base-Backbone interact. energy: -0.618 local terms energy: -92.999177 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -272.969400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.969400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.969400 (E_RNA) where: Base-Base interactions energy: -189.482 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.861 local terms energy: -82.626697 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -20.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -217.594641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.594641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.594641 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -75.383 Base-Backbone interact. energy: -0.014 local terms energy: -74.101219 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -207.290439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.290439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.290439 (E_RNA) where: Base-Base interactions energy: -129.712 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.029 local terms energy: -77.549898 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -210.239826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.239826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.239826 (E_RNA) where: Base-Base interactions energy: -127.037 where: short stacking energy: -50.884 Base-Backbone interact. energy: -0.009 local terms energy: -83.193638 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -17.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -193.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.507546 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -61.847 Base-Backbone interact. energy: -0.211 local terms energy: -66.175409 where: bonds (distance) C4'-P energy: -10.372 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -12.971 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: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -106.019146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.019146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.019146 (E_RNA) where: Base-Base interactions energy: -41.288 where: short stacking energy: -35.074 Base-Backbone interact. energy: -0.182 local terms energy: -64.548734 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -110.463892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.463892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.463892 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -37.432 Base-Backbone interact. energy: -0.128 local terms energy: -54.342410 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -13.857 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -93.062018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.062018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.062018 (E_RNA) where: Base-Base interactions energy: -31.312 where: short stacking energy: -27.630 Base-Backbone interact. energy: -0.189 local terms energy: -61.561681 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -89.741187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.741187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.741187 (E_RNA) where: Base-Base interactions energy: -30.423 where: short stacking energy: -19.948 Base-Backbone interact. energy: -0.063 local terms energy: -59.254964 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -270.353156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.353156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.353156 (E_RNA) where: Base-Base interactions energy: -178.228 where: short stacking energy: -78.986 Base-Backbone interact. energy: 0.299 local terms energy: -92.424324 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -267.767616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.767616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.767616 (E_RNA) where: Base-Base interactions energy: -179.228 where: short stacking energy: -69.654 Base-Backbone interact. energy: -0.582 local terms energy: -87.957881 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -228.806344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.806344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.806344 (E_RNA) where: Base-Base interactions energy: -148.288 where: short stacking energy: -66.837 Base-Backbone interact. energy: 0.560 local terms energy: -81.078322 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -197.216626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.216626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.216626 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.211 local terms energy: -71.056523 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -14.191 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: 424 Temperature: 1.100000 Total energy: -205.462862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.462862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.462862 (E_RNA) where: Base-Base interactions energy: -135.397 where: short stacking energy: -56.628 Base-Backbone interact. energy: -0.783 local terms energy: -69.282948 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -191.131333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.131333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.131333 (E_RNA) where: Base-Base interactions energy: -128.733 where: short stacking energy: -53.863 Base-Backbone interact. energy: -0.622 local terms energy: -61.775902 where: bonds (distance) C4'-P energy: -8.380 bonds (distance) P-C4' energy: -11.902 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -101.981350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.981350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.981350 (E_RNA) where: Base-Base interactions energy: -61.152 where: short stacking energy: -23.033 Base-Backbone interact. energy: -0.331 local terms energy: -40.498626 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -99.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.898879 (E_RNA) where: Base-Base interactions energy: -42.683 where: short stacking energy: -29.728 Base-Backbone interact. energy: -0.108 local terms energy: -57.108289 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -6.743 tors. eta vs tors. theta energy: -2.908 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -81.296870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.296870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.296870 (E_RNA) where: Base-Base interactions energy: -29.129 where: short stacking energy: -29.257 Base-Backbone interact. energy: -0.438 local terms energy: -51.730125 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -95.619070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.619070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.619070 (E_RNA) where: Base-Base interactions energy: -49.997 where: short stacking energy: -25.947 Base-Backbone interact. energy: 1.151 local terms energy: -46.772588 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -0.885 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: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -274.495895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.495895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.495895 (E_RNA) where: Base-Base interactions energy: -185.776 where: short stacking energy: -75.972 Base-Backbone interact. energy: -0.547 local terms energy: -88.172734 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -263.582662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582662 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -65.609 Base-Backbone interact. energy: 0.705 local terms energy: -93.198121 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -209.356611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.356611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.356611 (E_RNA) where: Base-Base interactions energy: -135.771 where: short stacking energy: -63.958 Base-Backbone interact. energy: -0.019 local terms energy: -73.566478 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -212.980901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980901 (E_RNA) where: Base-Base interactions energy: -130.860 where: short stacking energy: -65.917 Base-Backbone interact. energy: -0.662 local terms energy: -81.458758 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -21.152 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: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -193.140875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.140875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.140875 (E_RNA) where: Base-Base interactions energy: -122.898 where: short stacking energy: -51.419 Base-Backbone interact. energy: -0.154 local terms energy: -70.088279 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -199.260875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.260875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.260875 (E_RNA) where: Base-Base interactions energy: -117.298 where: short stacking energy: -51.926 Base-Backbone interact. energy: -0.560 local terms energy: -81.403826 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -102.313036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.313036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.313036 (E_RNA) where: Base-Base interactions energy: -43.707 where: short stacking energy: -43.707 Base-Backbone interact. energy: -1.223 local terms energy: -57.382437 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -94.873284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.873284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.873284 (E_RNA) where: Base-Base interactions energy: -29.738 where: short stacking energy: -29.414 Base-Backbone interact. energy: -0.204 local terms energy: -64.931591 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -7.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -98.554172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.554172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.554172 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -25.234 Base-Backbone interact. energy: -0.335 local terms energy: -52.607654 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.042 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: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -89.757212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.757212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.757212 (E_RNA) where: Base-Base interactions energy: -43.442 where: short stacking energy: -22.683 Base-Backbone interact. energy: -0.471 local terms energy: -45.844216 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: 0.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -273.886355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.886355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.886355 (E_RNA) where: Base-Base interactions energy: -187.878 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.548 local terms energy: -85.460909 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -22.197 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -251.297142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.297142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.297142 (E_RNA) where: Base-Base interactions energy: -170.523 where: short stacking energy: -66.170 Base-Backbone interact. energy: 0.257 local terms energy: -81.031082 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -219.800705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.800705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.800705 (E_RNA) where: Base-Base interactions energy: -135.443 where: short stacking energy: -61.704 Base-Backbone interact. energy: -1.416 local terms energy: -82.941817 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -208.056548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.056548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.056548 (E_RNA) where: Base-Base interactions energy: -130.834 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.052 local terms energy: -77.169967 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -15.147 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: 426 Temperature: 1.100000 Total energy: -201.232143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.232143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.232143 (E_RNA) where: Base-Base interactions energy: -124.719 where: short stacking energy: -61.556 Base-Backbone interact. energy: -0.270 local terms energy: -76.243198 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -17.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -196.620060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.620060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.620060 (E_RNA) where: Base-Base interactions energy: -122.476 where: short stacking energy: -60.606 Base-Backbone interact. energy: -0.174 local terms energy: -73.970509 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -174.296183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.296183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.296183 (E_RNA) where: Base-Base interactions energy: -103.458 where: short stacking energy: -52.618 Base-Backbone interact. energy: -0.095 local terms energy: -70.742870 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -98.391897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.391897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.391897 (E_RNA) where: Base-Base interactions energy: -39.308 where: short stacking energy: -31.539 Base-Backbone interact. energy: -0.158 local terms energy: -58.925963 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -4.651 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: 426 Temperature: 1.300000 Total energy: -85.897866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.897866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.897866 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -34.738 Base-Backbone interact. energy: -0.029 local terms energy: -48.410011 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 3.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -95.404634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.404634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.404634 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -30.027 Base-Backbone interact. energy: 1.805 local terms energy: -58.808285 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -6.406 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -269.847410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.847410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.847410 (E_RNA) where: Base-Base interactions energy: -184.538 where: short stacking energy: -82.027 Base-Backbone interact. energy: -0.947 local terms energy: -84.362294 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -224.113986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.113986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.113986 (E_RNA) where: Base-Base interactions energy: -132.986 where: short stacking energy: -65.270 Base-Backbone interact. energy: -0.077 local terms energy: -91.051043 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -20.944 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: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -263.613612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.613612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.613612 (E_RNA) where: Base-Base interactions energy: -176.592 where: short stacking energy: -77.959 Base-Backbone interact. energy: 3.345 local terms energy: -90.366777 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -193.268923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.268923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268923 (E_RNA) where: Base-Base interactions energy: -119.660 where: short stacking energy: -55.637 Base-Backbone interact. energy: -0.014 local terms energy: -73.595356 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -204.138527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.138527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138527 (E_RNA) where: Base-Base interactions energy: -123.286 where: short stacking energy: -61.324 Base-Backbone interact. energy: -0.324 local terms energy: -80.527918 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -191.317483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.317483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.317483 (E_RNA) where: Base-Base interactions energy: -120.161 where: short stacking energy: -50.263 Base-Backbone interact. energy: -0.295 local terms energy: -70.861953 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -203.330719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.330719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.330719 (E_RNA) where: Base-Base interactions energy: -126.627 where: short stacking energy: -61.493 Base-Backbone interact. energy: -0.056 local terms energy: -76.648402 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -101.403447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.403447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.403447 (E_RNA) where: Base-Base interactions energy: -42.696 where: short stacking energy: -40.908 Base-Backbone interact. energy: -1.568 local terms energy: -57.139591 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -2.185 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: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -88.982422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.982422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.982422 (E_RNA) where: Base-Base interactions energy: -40.260 where: short stacking energy: -35.536 Base-Backbone interact. energy: -0.178 local terms energy: -48.544468 where: bonds (distance) C4'-P energy: -13.402 bonds (distance) P-C4' energy: -10.362 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -80.530376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.530376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.530376 (E_RNA) where: Base-Base interactions energy: -35.748 where: short stacking energy: -35.748 Base-Backbone interact. energy: 0.101 local terms energy: -44.883287 where: bonds (distance) C4'-P energy: -12.288 bonds (distance) P-C4' energy: -14.065 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -262.059362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.059362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.059362 (E_RNA) where: Base-Base interactions energy: -174.024 where: short stacking energy: -66.109 Base-Backbone interact. energy: -1.289 local terms energy: -86.746946 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -229.335973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.335973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.335973 (E_RNA) where: Base-Base interactions energy: -140.860 where: short stacking energy: -75.774 Base-Backbone interact. energy: -1.363 local terms energy: -87.112878 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -19.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -252.134993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.134993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.134993 (E_RNA) where: Base-Base interactions energy: -163.799 where: short stacking energy: -63.323 Base-Backbone interact. energy: -1.507 local terms energy: -86.828897 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -203.967630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.967630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.967630 (E_RNA) where: Base-Base interactions energy: -132.505 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.260 local terms energy: -71.202986 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -14.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -213.230635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.230635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.230635 (E_RNA) where: Base-Base interactions energy: -129.119 where: short stacking energy: -65.609 Base-Backbone interact. energy: -0.052 local terms energy: -84.059349 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -8.554 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: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -190.551438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.551438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.551438 (E_RNA) where: Base-Base interactions energy: -119.851 where: short stacking energy: -50.788 Base-Backbone interact. energy: -0.151 local terms energy: -70.548641 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -187.321383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.321383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.321383 (E_RNA) where: Base-Base interactions energy: -123.134 where: short stacking energy: -61.025 Base-Backbone interact. energy: -0.118 local terms energy: -64.069350 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -12.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -97.090791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.090791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.090791 (E_RNA) where: Base-Base interactions energy: -40.821 where: short stacking energy: -30.776 Base-Backbone interact. energy: 0.121 local terms energy: -56.391207 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -11.848 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -4.153 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -90.478834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.478834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.478834 (E_RNA) where: Base-Base interactions energy: -36.883 where: short stacking energy: -36.883 Base-Backbone interact. energy: 0.612 local terms energy: -54.207885 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -11.297 flat angles P-C4'-P energy: -8.959 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -88.988744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.988744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.988744 (E_RNA) where: Base-Base interactions energy: -35.533 where: short stacking energy: -19.411 Base-Backbone interact. energy: -0.718 local terms energy: -52.737468 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: 3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -264.857198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.857198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.857198 (E_RNA) where: Base-Base interactions energy: -181.443 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.519 local terms energy: -82.894991 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -22.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -265.721381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.721381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.721381 (E_RNA) where: Base-Base interactions energy: -181.240 where: short stacking energy: -75.831 Base-Backbone interact. energy: -0.607 local terms energy: -83.874936 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -213.930205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.930205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.930205 (E_RNA) where: Base-Base interactions energy: -126.218 where: short stacking energy: -68.502 Base-Backbone interact. energy: -0.020 local terms energy: -87.693048 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -18.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -211.940911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.940911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.940911 (E_RNA) where: Base-Base interactions energy: -133.908 where: short stacking energy: -67.504 Base-Backbone interact. energy: -0.154 local terms energy: -77.878941 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -220.488312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.488312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.488312 (E_RNA) where: Base-Base interactions energy: -142.046 where: short stacking energy: -67.801 Base-Backbone interact. energy: -0.583 local terms energy: -77.859460 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -18.601 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: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -207.546310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.546310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.546310 (E_RNA) where: Base-Base interactions energy: -130.865 where: short stacking energy: -55.182 Base-Backbone interact. energy: -0.221 local terms energy: -76.459591 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -9.547 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: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -200.398523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.398523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.398523 (E_RNA) where: Base-Base interactions energy: -129.542 where: short stacking energy: -56.139 Base-Backbone interact. energy: 1.394 local terms energy: -72.250982 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -11.946 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: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -99.086513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.086513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.086513 (E_RNA) where: Base-Base interactions energy: -37.226 where: short stacking energy: -37.226 Base-Backbone interact. energy: -0.214 local terms energy: -61.646102 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -97.183604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.183604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.183604 (E_RNA) where: Base-Base interactions energy: -34.202 where: short stacking energy: -28.614 Base-Backbone interact. energy: -0.111 local terms energy: -62.871390 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -2.695 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -95.481157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.481157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.481157 (E_RNA) where: Base-Base interactions energy: -38.041 where: short stacking energy: -28.697 Base-Backbone interact. energy: -0.358 local terms energy: -57.081681 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -277.730492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.730492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.730492 (E_RNA) where: Base-Base interactions energy: -190.000 where: short stacking energy: -81.834 Base-Backbone interact. energy: -0.554 local terms energy: -87.175953 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -264.380237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380237 (E_RNA) where: Base-Base interactions energy: -180.257 where: short stacking energy: -73.127 Base-Backbone interact. energy: 0.599 local terms energy: -84.722206 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -16.935 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: 430 Temperature: 1.000000 Total energy: -212.786496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.786496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.786496 (E_RNA) where: Base-Base interactions energy: -134.441 where: short stacking energy: -60.016 Base-Backbone interact. energy: 0.880 local terms energy: -79.226250 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -12.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -209.387917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.387917 (E_RNA) where: Base-Base interactions energy: -128.044 where: short stacking energy: -70.179 Base-Backbone interact. energy: -0.022 local terms energy: -81.322477 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -22.741 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -212.233419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.233419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.233419 (E_RNA) where: Base-Base interactions energy: -136.191 where: short stacking energy: -61.141 Base-Backbone interact. energy: -0.040 local terms energy: -76.002579 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -16.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -197.992977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.992977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.992977 (E_RNA) where: Base-Base interactions energy: -121.053 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.155 local terms energy: -76.785383 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -192.330205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.330205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.330205 (E_RNA) where: Base-Base interactions energy: -121.633 where: short stacking energy: -55.249 Base-Backbone interact. energy: -0.755 local terms energy: -69.941484 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -6.235 tors. eta vs tors. theta energy: -13.923 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: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -102.983381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.983381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.983381 (E_RNA) where: Base-Base interactions energy: -41.714 where: short stacking energy: -38.557 Base-Backbone interact. energy: -0.807 local terms energy: -60.462338 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -10.628 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: 9, replica: 1 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -92.985703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.985703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.985703 (E_RNA) where: Base-Base interactions energy: -35.280 where: short stacking energy: -28.840 Base-Backbone interact. energy: -0.284 local terms energy: -57.422009 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -3.242 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: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -89.206362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.206362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.206362 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -32.704 Base-Backbone interact. energy: -0.576 local terms energy: -45.887792 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -2.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -266.250353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.250353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.250353 (E_RNA) where: Base-Base interactions energy: -172.063 where: short stacking energy: -70.461 Base-Backbone interact. energy: -1.167 local terms energy: -93.019789 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -261.195852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.195852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.195852 (E_RNA) where: Base-Base interactions energy: -177.740 where: short stacking energy: -72.337 Base-Backbone interact. energy: -0.645 local terms energy: -82.811059 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -21.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -215.016081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.016081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.016081 (E_RNA) where: Base-Base interactions energy: -135.938 where: short stacking energy: -61.682 Base-Backbone interact. energy: -0.041 local terms energy: -79.037847 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -12.735 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: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -206.772452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.772452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.772452 (E_RNA) where: Base-Base interactions energy: -126.684 where: short stacking energy: -62.615 Base-Backbone interact. energy: -0.157 local terms energy: -79.931649 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -18.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -209.158869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.158869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.158869 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -64.936 Base-Backbone interact. energy: 1.086 local terms energy: -87.000566 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -199.524687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.524687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.524687 (E_RNA) where: Base-Base interactions energy: -123.337 where: short stacking energy: -60.117 Base-Backbone interact. energy: -0.048 local terms energy: -76.139747 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -188.762494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.762494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.762494 (E_RNA) where: Base-Base interactions energy: -117.547 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.501 local terms energy: -70.714386 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -14.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -104.326430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326430 (E_RNA) where: Base-Base interactions energy: -40.239 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.195 local terms energy: -63.891888 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -9.106 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -92.048914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.048914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.048914 (E_RNA) where: Base-Base interactions energy: -32.293 where: short stacking energy: -30.972 Base-Backbone interact. energy: -0.112 local terms energy: -59.643407 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -10.962 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: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -82.549013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.549013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.549013 (E_RNA) where: Base-Base interactions energy: -35.966 where: short stacking energy: -18.779 Base-Backbone interact. energy: 0.010 local terms energy: -46.593422 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -7.850 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: 0.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -267.368564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.368564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.368564 (E_RNA) where: Base-Base interactions energy: -180.772 where: short stacking energy: -69.887 Base-Backbone interact. energy: 1.760 local terms energy: -88.356055 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -263.227233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.227233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.227233 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -70.471 Base-Backbone interact. energy: 1.126 local terms energy: -90.822134 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -20.641 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -223.718860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.718860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.718860 (E_RNA) where: Base-Base interactions energy: -148.987 where: short stacking energy: -73.521 Base-Backbone interact. energy: -0.024 local terms energy: -74.708154 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -214.202419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.202419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.202419 (E_RNA) where: Base-Base interactions energy: -129.022 where: short stacking energy: -69.910 Base-Backbone interact. energy: -0.061 local terms energy: -85.118727 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -22.860 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: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -200.640270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.640270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.640270 (E_RNA) where: Base-Base interactions energy: -125.851 where: short stacking energy: -56.708 Base-Backbone interact. energy: 0.390 local terms energy: -75.179323 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -12.142 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -11.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -199.702729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.702729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.702729 (E_RNA) where: Base-Base interactions energy: -122.766 where: short stacking energy: -48.146 Base-Backbone interact. energy: -0.626 local terms energy: -76.310578 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -9.923 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: 432 Temperature: 1.200000 Total energy: -209.779576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.779576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.779576 (E_RNA) where: Base-Base interactions energy: -143.376 where: short stacking energy: -63.217 Base-Backbone interact. energy: -1.084 local terms energy: -65.320036 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -10.012 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -106.097328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.097328 (E_RNA) where: Base-Base interactions energy: -48.203 where: short stacking energy: -48.203 Base-Backbone interact. energy: -0.121 local terms energy: -57.773391 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -95.000492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000492 (E_RNA) where: Base-Base interactions energy: -36.859 where: short stacking energy: -27.663 Base-Backbone interact. energy: 1.315 local terms energy: -59.456051 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -11.191 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -80.066412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.066412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.066412 (E_RNA) where: Base-Base interactions energy: -25.639 where: short stacking energy: -18.630 Base-Backbone interact. energy: -0.237 local terms energy: -54.189867 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -9.594 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: 3.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -268.611301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.611301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.611301 (E_RNA) where: Base-Base interactions energy: -184.772 where: short stacking energy: -81.461 Base-Backbone interact. energy: 0.510 local terms energy: -84.349490 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -248.236974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.236974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.236974 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -61.724 Base-Backbone interact. energy: 0.497 local terms energy: -86.626343 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -217.323319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.323319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.323319 (E_RNA) where: Base-Base interactions energy: -132.110 where: short stacking energy: -67.645 Base-Backbone interact. energy: -0.170 local terms energy: -85.042887 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -201.988413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.988413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.988413 (E_RNA) where: Base-Base interactions energy: -125.372 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.407 local terms energy: -76.208924 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.273 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -199.288544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.288544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.288544 (E_RNA) where: Base-Base interactions energy: -124.405 where: short stacking energy: -62.032 Base-Backbone interact. energy: -0.958 local terms energy: -73.926093 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -13.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -195.728023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.728023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.728023 (E_RNA) where: Base-Base interactions energy: -120.594 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.034 local terms energy: -75.099712 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -16.600 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: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -191.498394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.498394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.498394 (E_RNA) where: Base-Base interactions energy: -118.265 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.422 local terms energy: -72.811693 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -95.523602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.523602 (E_RNA) where: Base-Base interactions energy: -37.154 where: short stacking energy: -21.999 Base-Backbone interact. energy: -0.453 local terms energy: -57.916242 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -10.600 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: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -90.735525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.735525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.735525 (E_RNA) where: Base-Base interactions energy: -23.663 where: short stacking energy: -22.675 Base-Backbone interact. energy: -0.237 local terms energy: -66.835175 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -12.179 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -5.248 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: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -93.302161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.302161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.302161 (E_RNA) where: Base-Base interactions energy: -40.644 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.178 local terms energy: -52.480503 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -261.318841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.318841 (E_RNA) where: Base-Base interactions energy: -175.974 where: short stacking energy: -66.084 Base-Backbone interact. energy: -0.922 local terms energy: -84.422446 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -18.050 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -21.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -255.545559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.545559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.545559 (E_RNA) where: Base-Base interactions energy: -172.209 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.336 local terms energy: -83.000816 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -12.744 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -215.729501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.729501 (E_RNA) where: Base-Base interactions energy: -139.049 where: short stacking energy: -70.194 Base-Backbone interact. energy: 0.065 local terms energy: -76.745485 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -203.378654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.378654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.378654 (E_RNA) where: Base-Base interactions energy: -126.237 where: short stacking energy: -63.639 Base-Backbone interact. energy: -0.392 local terms energy: -76.750147 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -20.012 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: 434 Temperature: 1.100000 Total energy: -210.691809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.691809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.691809 (E_RNA) where: Base-Base interactions energy: -136.329 where: short stacking energy: -57.473 Base-Backbone interact. energy: -0.010 local terms energy: -74.353009 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -6.274 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -199.527546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.527546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.527546 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.540 local terms energy: -71.925619 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -13.508 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: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -183.094140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.094140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.094140 (E_RNA) where: Base-Base interactions energy: -118.860 where: short stacking energy: -50.094 Base-Backbone interact. energy: -0.110 local terms energy: -64.123832 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -2.605 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -97.670881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.670881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.670881 (E_RNA) where: Base-Base interactions energy: -32.375 where: short stacking energy: -30.373 Base-Backbone interact. energy: -0.203 local terms energy: -65.092983 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -9.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -92.735007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.735007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.735007 (E_RNA) where: Base-Base interactions energy: -24.392 where: short stacking energy: -18.919 Base-Backbone interact. energy: -1.083 local terms energy: -67.260002 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -90.757594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.757594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.757594 (E_RNA) where: Base-Base interactions energy: -37.372 where: short stacking energy: -36.504 Base-Backbone interact. energy: -0.522 local terms energy: -52.863917 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -11.820 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -275.419506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.419506 (E_RNA) where: Base-Base interactions energy: -184.113 where: short stacking energy: -74.923 Base-Backbone interact. energy: -1.162 local terms energy: -90.144520 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -257.935663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.935663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.935663 (E_RNA) where: Base-Base interactions energy: -171.462 where: short stacking energy: -68.334 Base-Backbone interact. energy: -0.700 local terms energy: -85.773481 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -206.186707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.186707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.186707 (E_RNA) where: Base-Base interactions energy: -132.073 where: short stacking energy: -64.187 Base-Backbone interact. energy: -0.653 local terms energy: -73.460051 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -204.187521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.187521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.187521 (E_RNA) where: Base-Base interactions energy: -122.169 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.113 local terms energy: -81.905249 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -14.810 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -209.902988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.902988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.902988 (E_RNA) where: Base-Base interactions energy: -134.520 where: short stacking energy: -66.469 Base-Backbone interact. energy: -0.905 local terms energy: -74.477190 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -198.346776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.346776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.346776 (E_RNA) where: Base-Base interactions energy: -114.675 where: short stacking energy: -49.735 Base-Backbone interact. energy: -1.442 local terms energy: -82.229346 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -195.395561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.395561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.395561 (E_RNA) where: Base-Base interactions energy: -119.228 where: short stacking energy: -56.418 Base-Backbone interact. energy: -0.037 local terms energy: -76.130176 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -16.051 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: 435 Temperature: 1.250000 Total energy: -104.030545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.030545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030545 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -35.148 Base-Backbone interact. energy: -0.270 local terms energy: -57.980946 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -9.489 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -97.914541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.914541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.914541 (E_RNA) where: Base-Base interactions energy: -37.445 where: short stacking energy: -36.373 Base-Backbone interact. energy: -0.470 local terms energy: -59.999489 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: 3.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -97.392980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.392980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.392980 (E_RNA) where: Base-Base interactions energy: -43.713 where: short stacking energy: -43.305 Base-Backbone interact. energy: -0.134 local terms energy: -53.545342 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -267.102032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.102032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.102032 (E_RNA) where: Base-Base interactions energy: -180.099 where: short stacking energy: -76.544 Base-Backbone interact. energy: -0.662 local terms energy: -86.340915 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -23.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -258.843864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.843864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.843864 (E_RNA) where: Base-Base interactions energy: -169.511 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.888 local terms energy: -88.444411 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -211.459474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.459474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.459474 (E_RNA) where: Base-Base interactions energy: -130.062 where: short stacking energy: -64.926 Base-Backbone interact. energy: -0.344 local terms energy: -81.053114 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -16.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -208.168950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.168950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.168950 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -54.942 Base-Backbone interact. energy: -0.009 local terms energy: -80.260565 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -204.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.723501 (E_RNA) where: Base-Base interactions energy: -131.538 where: short stacking energy: -62.084 Base-Backbone interact. energy: -0.054 local terms energy: -73.130655 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -6.941 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -206.332562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.332562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.332562 (E_RNA) where: Base-Base interactions energy: -127.134 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.134 local terms energy: -79.065023 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -16.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -190.466595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.466595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.466595 (E_RNA) where: Base-Base interactions energy: -124.622 where: short stacking energy: -59.045 Base-Backbone interact. energy: 1.429 local terms energy: -67.273469 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -16.095 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: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -90.451648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.451648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.451648 (E_RNA) where: Base-Base interactions energy: -41.825 where: short stacking energy: -24.348 Base-Backbone interact. energy: -0.236 local terms energy: -48.391308 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -2.086 tors. eta vs tors. theta energy: 0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -93.098300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.098300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.098300 (E_RNA) where: Base-Base interactions energy: -23.487 where: short stacking energy: -23.487 Base-Backbone interact. energy: -0.165 local terms energy: -69.446203 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -4.063 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: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -96.074183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.074183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.074183 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -38.864 Base-Backbone interact. energy: 2.738 local terms energy: -54.242873 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -3.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -270.171204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.171204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.171204 (E_RNA) where: Base-Base interactions energy: -181.008 where: short stacking energy: -72.254 Base-Backbone interact. energy: -0.878 local terms energy: -88.284903 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -19.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -265.724187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.724187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.724187 (E_RNA) where: Base-Base interactions energy: -168.409 where: short stacking energy: -76.379 Base-Backbone interact. energy: -0.133 local terms energy: -97.182268 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -212.351495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.351495 (E_RNA) where: Base-Base interactions energy: -133.156 where: short stacking energy: -73.219 Base-Backbone interact. energy: -0.064 local terms energy: -79.131532 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -7.173 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -210.443792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.443792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.443792 (E_RNA) where: Base-Base interactions energy: -126.929 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.541 local terms energy: -82.973745 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -201.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.691083 (E_RNA) where: Base-Base interactions energy: -123.420 where: short stacking energy: -57.554 Base-Backbone interact. energy: -0.017 local terms energy: -78.254321 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -192.429587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.429587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.429587 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -55.902 Base-Backbone interact. energy: -0.622 local terms energy: -76.201021 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -199.159041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.159041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.159041 (E_RNA) where: Base-Base interactions energy: -124.321 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.252 local terms energy: -74.586079 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -14.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -88.602887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.602887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.602887 (E_RNA) where: Base-Base interactions energy: -27.995 where: short stacking energy: -27.995 Base-Backbone interact. energy: 0.223 local terms energy: -60.831466 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -14.570 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: 1.351 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: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -104.937288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937288 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.100 local terms energy: -64.569908 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -92.052060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.052060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.052060 (E_RNA) where: Base-Base interactions energy: -50.912 where: short stacking energy: -16.367 Base-Backbone interact. energy: -0.600 local terms energy: -40.539911 where: bonds (distance) C4'-P energy: -13.368 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -12.502 flat angles P-C4'-P energy: 1.980 tors. eta vs tors. theta energy: -0.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -267.478082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.478082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.478082 (E_RNA) where: Base-Base interactions energy: -183.628 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.944 local terms energy: -82.906115 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -19.727 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: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -256.013970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.013970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.013970 (E_RNA) where: Base-Base interactions energy: -173.191 where: short stacking energy: -75.213 Base-Backbone interact. energy: -0.649 local terms energy: -82.174002 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -20.309 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -223.631653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.631653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.631653 (E_RNA) where: Base-Base interactions energy: -138.378 where: short stacking energy: -75.391 Base-Backbone interact. energy: -0.162 local terms energy: -85.092115 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -20.013 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -205.826617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.826617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.826617 (E_RNA) where: Base-Base interactions energy: -132.375 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.407 local terms energy: -73.044240 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -199.816775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.816775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.816775 (E_RNA) where: Base-Base interactions energy: -119.232 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.404 local terms energy: -80.180572 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -14.929 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: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -202.610197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.610197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.610197 (E_RNA) where: Base-Base interactions energy: -127.024 where: short stacking energy: -70.520 Base-Backbone interact. energy: -0.036 local terms energy: -75.550443 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -15.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -191.074827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.074827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.074827 (E_RNA) where: Base-Base interactions energy: -125.219 where: short stacking energy: -63.002 Base-Backbone interact. energy: -0.398 local terms energy: -65.457668 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -14.572 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -99.062605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.062605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.062605 (E_RNA) where: Base-Base interactions energy: -39.240 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.156 local terms energy: -59.666157 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -97.545590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.545590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.545590 (E_RNA) where: Base-Base interactions energy: -28.652 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.356 local terms energy: -68.536811 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -5.143 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -89.927335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.927335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.927335 (E_RNA) where: Base-Base interactions energy: -20.390 where: short stacking energy: -20.390 Base-Backbone interact. energy: -0.325 local terms energy: -69.212653 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -267.973116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.973116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.973116 (E_RNA) where: Base-Base interactions energy: -176.650 where: short stacking energy: -79.341 Base-Backbone interact. energy: -1.089 local terms energy: -90.234507 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -266.103481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.103481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.103481 (E_RNA) where: Base-Base interactions energy: -182.046 where: short stacking energy: -75.157 Base-Backbone interact. energy: -0.502 local terms energy: -83.555066 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -19.518 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -213.939363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.939363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.939363 (E_RNA) where: Base-Base interactions energy: -131.653 where: short stacking energy: -61.111 Base-Backbone interact. energy: -0.014 local terms energy: -82.272794 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -207.456358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.456358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.456358 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -65.056 Base-Backbone interact. energy: 0.038 local terms energy: -76.352010 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -12.297 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -195.320215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.320215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320215 (E_RNA) where: Base-Base interactions energy: -117.926 where: short stacking energy: -52.915 Base-Backbone interact. energy: -0.142 local terms energy: -77.252066 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -197.242491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.242491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.242491 (E_RNA) where: Base-Base interactions energy: -120.294 where: short stacking energy: -61.218 Base-Backbone interact. energy: -0.026 local terms energy: -76.922925 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -14.635 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -192.788606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.788606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.788606 (E_RNA) where: Base-Base interactions energy: -121.686 where: short stacking energy: -57.819 Base-Backbone interact. energy: -0.077 local terms energy: -71.025744 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -12.117 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -14.765 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: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -97.098921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.098921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.098921 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -42.038 Base-Backbone interact. energy: -0.051 local terms energy: -55.009671 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -93.541481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.541481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.541481 (E_RNA) where: Base-Base interactions energy: -33.243 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.688 local terms energy: -59.610652 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: 2.508 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: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -86.375354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.375354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.375354 (E_RNA) where: Base-Base interactions energy: -33.289 where: short stacking energy: -33.289 Base-Backbone interact. energy: -0.246 local terms energy: -52.840146 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -13.787 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -1.886 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: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -264.547257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.547257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.547257 (E_RNA) where: Base-Base interactions energy: -174.692 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.578 local terms energy: -89.276694 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -253.976138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.976138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.976138 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.461 local terms energy: -83.113430 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -16.379 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: 440 Temperature: 1.000000 Total energy: -220.000530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.000530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.000530 (E_RNA) where: Base-Base interactions energy: -142.612 where: short stacking energy: -70.084 Base-Backbone interact. energy: -0.660 local terms energy: -76.728917 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -219.167907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.167907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.167907 (E_RNA) where: Base-Base interactions energy: -147.103 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.022 local terms energy: -72.042311 where: bonds (distance) C4'-P energy: -11.588 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -7.177 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -201.022103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.022103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.022103 (E_RNA) where: Base-Base interactions energy: -125.398 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.067 local terms energy: -75.556705 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -15.290 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: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -189.071587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071587 (E_RNA) where: Base-Base interactions energy: -121.112 where: short stacking energy: -57.441 Base-Backbone interact. energy: -0.927 local terms energy: -67.033086 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -10.815 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -205.299645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.299645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.299645 (E_RNA) where: Base-Base interactions energy: -124.674 where: short stacking energy: -58.445 Base-Backbone interact. energy: -0.283 local terms energy: -80.342219 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -100.693805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.693805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693805 (E_RNA) where: Base-Base interactions energy: -39.110 where: short stacking energy: -36.874 Base-Backbone interact. energy: -0.148 local terms energy: -61.436113 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -86.017836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.017836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.017836 (E_RNA) where: Base-Base interactions energy: -30.366 where: short stacking energy: -25.592 Base-Backbone interact. energy: -0.236 local terms energy: -55.415320 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -12.707 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -90.367825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.367825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.367825 (E_RNA) where: Base-Base interactions energy: -28.421 where: short stacking energy: -28.421 Base-Backbone interact. energy: -0.591 local terms energy: -61.355460 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.986 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: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -266.237055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.237055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.237055 (E_RNA) where: Base-Base interactions energy: -175.214 where: short stacking energy: -68.137 Base-Backbone interact. energy: -1.545 local terms energy: -89.478161 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -259.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.563770 (E_RNA) where: Base-Base interactions energy: -172.969 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.997 local terms energy: -85.597182 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -20.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -224.791931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.791931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.791931 (E_RNA) where: Base-Base interactions energy: -146.260 where: short stacking energy: -72.542 Base-Backbone interact. energy: 1.108 local terms energy: -79.639954 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -15.485 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: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -212.124966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.124966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.124966 (E_RNA) where: Base-Base interactions energy: -126.637 where: short stacking energy: -57.147 Base-Backbone interact. energy: 0.841 local terms energy: -86.329206 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -209.400193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.400193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.400193 (E_RNA) where: Base-Base interactions energy: -128.866 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.248 local terms energy: -80.286273 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -19.077 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: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -194.038187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.038187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.038187 (E_RNA) where: Base-Base interactions energy: -121.692 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.138 local terms energy: -72.208241 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -12.820 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: 6 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -196.767588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.767588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.767588 (E_RNA) where: Base-Base interactions energy: -119.555 where: short stacking energy: -56.837 Base-Backbone interact. energy: -0.468 local terms energy: -76.744638 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.558 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -103.312483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.312483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.312483 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -41.305 Base-Backbone interact. energy: -0.385 local terms energy: -61.270793 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -11.320 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: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -89.337900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.337900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.337900 (E_RNA) where: Base-Base interactions energy: -52.492 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.256 local terms energy: -36.590010 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -5.573 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: 2.338 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -83.399173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.399173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.399173 (E_RNA) where: Base-Base interactions energy: -30.637 where: short stacking energy: -30.637 Base-Backbone interact. energy: 5.273 local terms energy: -58.035173 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -6.906 tors. eta vs tors. theta energy: -2.376 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: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -268.949165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.949165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.949165 (E_RNA) where: Base-Base interactions energy: -175.847 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.808 local terms energy: -92.294540 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -256.441890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.441890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.441890 (E_RNA) where: Base-Base interactions energy: -168.016 where: short stacking energy: -65.722 Base-Backbone interact. energy: -0.512 local terms energy: -87.914521 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -204.847215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.847215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.847215 (E_RNA) where: Base-Base interactions energy: -122.871 where: short stacking energy: -64.796 Base-Backbone interact. energy: -0.125 local terms energy: -81.851851 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -225.406753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.406753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.406753 (E_RNA) where: Base-Base interactions energy: -142.706 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.259 local terms energy: -82.442061 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -204.064120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.064120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.064120 (E_RNA) where: Base-Base interactions energy: -133.946 where: short stacking energy: -58.832 Base-Backbone interact. energy: -0.205 local terms energy: -69.913553 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -13.225 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -193.182978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.182978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.182978 (E_RNA) where: Base-Base interactions energy: -121.668 where: short stacking energy: -51.860 Base-Backbone interact. energy: -0.786 local terms energy: -70.729680 where: bonds (distance) C4'-P energy: -16.204 bonds (distance) P-C4' energy: -15.694 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -215.164678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.164678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.164678 (E_RNA) where: Base-Base interactions energy: -130.693 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.520 local terms energy: -83.950982 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -97.550628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.550628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.550628 (E_RNA) where: Base-Base interactions energy: -42.888 where: short stacking energy: -35.392 Base-Backbone interact. energy: -1.174 local terms energy: -53.488233 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -12.145 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -95.148398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.148398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.148398 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -21.926 Base-Backbone interact. energy: 0.103 local terms energy: -55.456094 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -83.571213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.571213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.571213 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -13.556 Base-Backbone interact. energy: -0.428 local terms energy: -49.749704 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -10.116 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: 6.856 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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -268.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.083560 (E_RNA) where: Base-Base interactions energy: -183.606 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.872 local terms energy: -83.605730 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -260.327125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.327125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.327125 (E_RNA) where: Base-Base interactions energy: -176.404 where: short stacking energy: -66.880 Base-Backbone interact. energy: -0.870 local terms energy: -83.053660 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -219.971646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.971646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.971646 (E_RNA) where: Base-Base interactions energy: -135.842 where: short stacking energy: -70.142 Base-Backbone interact. energy: -0.640 local terms energy: -83.489161 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -209.665639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.665639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.665639 (E_RNA) where: Base-Base interactions energy: -124.895 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.068 local terms energy: -84.702037 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -19.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -202.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.968553 (E_RNA) where: Base-Base interactions energy: -125.204 where: short stacking energy: -57.955 Base-Backbone interact. energy: -0.142 local terms energy: -77.622764 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -194.907044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.907044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.907044 (E_RNA) where: Base-Base interactions energy: -120.638 where: short stacking energy: -60.272 Base-Backbone interact. energy: -0.780 local terms energy: -73.488398 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -190.679743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.679743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.679743 (E_RNA) where: Base-Base interactions energy: -115.596 where: short stacking energy: -59.342 Base-Backbone interact. energy: -0.100 local terms energy: -74.983736 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -97.341626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.341626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.341626 (E_RNA) where: Base-Base interactions energy: -45.392 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.169 local terms energy: -51.780589 where: bonds (distance) C4'-P energy: -7.621 bonds (distance) P-C4' energy: -12.805 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -89.053698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.053698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.053698 (E_RNA) where: Base-Base interactions energy: -41.378 where: short stacking energy: -22.465 Base-Backbone interact. energy: -0.057 local terms energy: -47.618315 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -16.373 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: 1.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -88.558885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.558885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.558885 (E_RNA) where: Base-Base interactions energy: -35.430 where: short stacking energy: -35.107 Base-Backbone interact. energy: -0.175 local terms energy: -52.954720 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -9.062 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -2.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -277.353228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.353228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.353228 (E_RNA) where: Base-Base interactions energy: -185.722 where: short stacking energy: -76.160 Base-Backbone interact. energy: -0.159 local terms energy: -91.471584 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -23.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -271.100064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.100064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.100064 (E_RNA) where: Base-Base interactions energy: -188.778 where: short stacking energy: -73.084 Base-Backbone interact. energy: 0.050 local terms energy: -82.372110 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -224.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.121219 (E_RNA) where: Base-Base interactions energy: -144.413 where: short stacking energy: -72.111 Base-Backbone interact. energy: -1.161 local terms energy: -78.547801 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -20.735 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: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -208.123563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123563 (E_RNA) where: Base-Base interactions energy: -126.252 where: short stacking energy: -65.556 Base-Backbone interact. energy: -0.132 local terms energy: -81.740092 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -189.339106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.339106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.339106 (E_RNA) where: Base-Base interactions energy: -118.573 where: short stacking energy: -53.826 Base-Backbone interact. energy: -0.226 local terms energy: -70.540080 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -14.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -194.115489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.115489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.115489 (E_RNA) where: Base-Base interactions energy: -121.239 where: short stacking energy: -50.509 Base-Backbone interact. energy: -0.080 local terms energy: -72.796541 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -11.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -194.635407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.635407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.635407 (E_RNA) where: Base-Base interactions energy: -115.755 where: short stacking energy: -47.628 Base-Backbone interact. energy: -0.210 local terms energy: -78.670056 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -14.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -102.623655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623655 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.087 local terms energy: -61.800560 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -102.055754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.055754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.055754 (E_RNA) where: Base-Base interactions energy: -48.614 where: short stacking energy: -32.366 Base-Backbone interact. energy: -1.366 local terms energy: -52.076022 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -104.112192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.112192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.112192 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -31.843 Base-Backbone interact. energy: -0.136 local terms energy: -52.148390 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -269.559713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.559713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.559713 (E_RNA) where: Base-Base interactions energy: -187.689 where: short stacking energy: -76.118 Base-Backbone interact. energy: -0.638 local terms energy: -81.232955 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -11.012 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: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -267.484464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.484464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.484464 (E_RNA) where: Base-Base interactions energy: -189.214 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.452 local terms energy: -77.818236 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -215.623884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.623884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.623884 (E_RNA) where: Base-Base interactions energy: -135.872 where: short stacking energy: -59.519 Base-Backbone interact. energy: -0.122 local terms energy: -79.629722 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -14.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -213.385289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.385289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.385289 (E_RNA) where: Base-Base interactions energy: -137.723 where: short stacking energy: -65.352 Base-Backbone interact. energy: 1.897 local terms energy: -77.558545 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -194.699067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.699067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.699067 (E_RNA) where: Base-Base interactions energy: -124.572 where: short stacking energy: -58.521 Base-Backbone interact. energy: -0.486 local terms energy: -69.641282 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -14.108 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: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -214.571905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.571905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.571905 (E_RNA) where: Base-Base interactions energy: -127.812 where: short stacking energy: -66.360 Base-Backbone interact. energy: -0.011 local terms energy: -86.748602 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -198.564156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.564156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.564156 (E_RNA) where: Base-Base interactions energy: -125.521 where: short stacking energy: -58.393 Base-Backbone interact. energy: -0.473 local terms energy: -72.570055 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -98.868781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.868781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.868781 (E_RNA) where: Base-Base interactions energy: -49.117 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.566 local terms energy: -49.184886 where: bonds (distance) C4'-P energy: -13.893 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -0.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -101.032149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.032149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.032149 (E_RNA) where: Base-Base interactions energy: -37.266 where: short stacking energy: -37.266 Base-Backbone interact. energy: -0.713 local terms energy: -63.052947 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -4.981 tors. eta vs tors. theta energy: -10.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -93.422093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.422093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.422093 (E_RNA) where: Base-Base interactions energy: -33.878 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.193 local terms energy: -59.351133 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -9.530 flat angles P-C4'-P energy: -12.352 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -263.519977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.519977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.519977 (E_RNA) where: Base-Base interactions energy: -176.698 where: short stacking energy: -65.613 Base-Backbone interact. energy: -0.595 local terms energy: -86.226827 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -19.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -259.441242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.441242 (E_RNA) where: Base-Base interactions energy: -177.315 where: short stacking energy: -74.953 Base-Backbone interact. energy: -0.830 local terms energy: -81.296299 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -22.032 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -224.052902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.052902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.052902 (E_RNA) where: Base-Base interactions energy: -142.929 where: short stacking energy: -72.888 Base-Backbone interact. energy: -0.018 local terms energy: -81.105933 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -20.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -205.599311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.599311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.599311 (E_RNA) where: Base-Base interactions energy: -130.662 where: short stacking energy: -63.058 Base-Backbone interact. energy: -0.002 local terms energy: -74.935119 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -205.258771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.258771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.258771 (E_RNA) where: Base-Base interactions energy: -125.701 where: short stacking energy: -56.324 Base-Backbone interact. energy: -0.039 local terms energy: -79.518668 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -191.258810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.258810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.258810 (E_RNA) where: Base-Base interactions energy: -119.388 where: short stacking energy: -61.546 Base-Backbone interact. energy: -2.568 local terms energy: -69.303193 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -17.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -189.587258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.587258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.587258 (E_RNA) where: Base-Base interactions energy: -128.324 where: short stacking energy: -57.799 Base-Backbone interact. energy: -0.792 local terms energy: -60.471866 where: bonds (distance) C4'-P energy: -8.658 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -15.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -87.932276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.932276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.932276 (E_RNA) where: Base-Base interactions energy: -28.226 where: short stacking energy: -28.226 Base-Backbone interact. energy: -0.259 local terms energy: -59.446968 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -109.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117464 (E_RNA) where: Base-Base interactions energy: -47.279 where: short stacking energy: -47.237 Base-Backbone interact. energy: -0.011 local terms energy: -61.827648 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -8.186 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: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -96.272625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.272625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.272625 (E_RNA) where: Base-Base interactions energy: -47.715 where: short stacking energy: -28.855 Base-Backbone interact. energy: 0.179 local terms energy: -48.736151 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -2.068 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -266.851208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.851208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.851208 (E_RNA) where: Base-Base interactions energy: -178.897 where: short stacking energy: -80.954 Base-Backbone interact. energy: -1.114 local terms energy: -86.839413 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -272.923269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.923269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.923269 (E_RNA) where: Base-Base interactions energy: -178.400 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.856 local terms energy: -93.667704 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -220.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.064697 (E_RNA) where: Base-Base interactions energy: -142.628 where: short stacking energy: -66.086 Base-Backbone interact. energy: -1.363 local terms energy: -76.073095 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -15.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -203.682530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.682530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.682530 (E_RNA) where: Base-Base interactions energy: -120.643 where: short stacking energy: -49.984 Base-Backbone interact. energy: 1.318 local terms energy: -84.357736 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -15.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -198.466881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.466881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.466881 (E_RNA) where: Base-Base interactions energy: -127.707 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.165 local terms energy: -70.595203 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -11.387 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: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -203.898505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898505 (E_RNA) where: Base-Base interactions energy: -126.087 where: short stacking energy: -61.065 Base-Backbone interact. energy: 0.147 local terms energy: -77.958116 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -18.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -183.886025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.886025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.886025 (E_RNA) where: Base-Base interactions energy: -118.282 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.089 local terms energy: -65.514820 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -85.615040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.615040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.615040 (E_RNA) where: Base-Base interactions energy: -31.982 where: short stacking energy: -29.193 Base-Backbone interact. energy: 1.762 local terms energy: -55.395070 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: 1.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -99.661061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.661061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.661061 (E_RNA) where: Base-Base interactions energy: -41.748 where: short stacking energy: -36.917 Base-Backbone interact. energy: -0.016 local terms energy: -57.897449 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -13.975 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -4.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -82.639275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.639275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.639275 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -35.026 Base-Backbone interact. energy: -0.079 local terms energy: -44.517915 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -10.456 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -267.670833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.670833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.670833 (E_RNA) where: Base-Base interactions energy: -178.969 where: short stacking energy: -71.584 Base-Backbone interact. energy: -2.016 local terms energy: -86.686087 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -22.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -265.448670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.448670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.448670 (E_RNA) where: Base-Base interactions energy: -179.140 where: short stacking energy: -77.908 Base-Backbone interact. energy: 0.252 local terms energy: -86.560719 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -206.203474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.203474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.203474 (E_RNA) where: Base-Base interactions energy: -127.412 where: short stacking energy: -57.953 Base-Backbone interact. energy: 0.374 local terms energy: -79.165561 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -208.238820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.238820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.238820 (E_RNA) where: Base-Base interactions energy: -130.402 where: short stacking energy: -66.609 Base-Backbone interact. energy: 0.216 local terms energy: -78.053135 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -212.335278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.335278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.335278 (E_RNA) where: Base-Base interactions energy: -128.299 where: short stacking energy: -67.554 Base-Backbone interact. energy: -0.326 local terms energy: -83.710458 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -17.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -198.475058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.475058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.475058 (E_RNA) where: Base-Base interactions energy: -119.459 where: short stacking energy: -58.127 Base-Backbone interact. energy: -0.787 local terms energy: -78.229400 where: bonds (distance) C4'-P energy: -15.533 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -19.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -182.803101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.803101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.803101 (E_RNA) where: Base-Base interactions energy: -128.653 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.044 local terms energy: -54.106088 where: bonds (distance) C4'-P energy: -7.158 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -2.665 tors. eta vs tors. theta energy: -8.832 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: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -93.945083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.945083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.945083 (E_RNA) where: Base-Base interactions energy: -39.345 where: short stacking energy: -34.835 Base-Backbone interact. energy: -0.409 local terms energy: -54.190537 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -10.046 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -87.375148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.375148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.375148 (E_RNA) where: Base-Base interactions energy: -28.830 where: short stacking energy: -28.763 Base-Backbone interact. energy: -0.208 local terms energy: -58.337991 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -14.442 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -93.947855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.947855 (E_RNA) where: Base-Base interactions energy: -39.176 where: short stacking energy: -36.180 Base-Backbone interact. energy: -0.176 local terms energy: -54.596089 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -276.633573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.633573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.633573 (E_RNA) where: Base-Base interactions energy: -186.088 where: short stacking energy: -76.592 Base-Backbone interact. energy: -1.355 local terms energy: -89.189928 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -263.131588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.131588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.131588 (E_RNA) where: Base-Base interactions energy: -184.259 where: short stacking energy: -72.400 Base-Backbone interact. energy: -0.880 local terms energy: -77.992856 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -19.969 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: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -202.483003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.483003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.483003 (E_RNA) where: Base-Base interactions energy: -128.125 where: short stacking energy: -63.430 Base-Backbone interact. energy: -0.004 local terms energy: -74.354658 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -16.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -218.953634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.953634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.953634 (E_RNA) where: Base-Base interactions energy: -138.489 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.609 local terms energy: -79.855973 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -12.849 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -13.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -196.747452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.747452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.747452 (E_RNA) where: Base-Base interactions energy: -128.493 where: short stacking energy: -65.761 Base-Backbone interact. energy: -1.161 local terms energy: -67.093075 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -10.716 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -200.390065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.390065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.390065 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.982 Base-Backbone interact. energy: -0.183 local terms energy: -76.855097 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -14.036 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: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -198.458951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.458951 (E_RNA) where: Base-Base interactions energy: -125.222 where: short stacking energy: -49.586 Base-Backbone interact. energy: -0.771 local terms energy: -72.466404 where: bonds (distance) C4'-P energy: -12.454 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -98.351232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.351232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.351232 (E_RNA) where: Base-Base interactions energy: -36.036 where: short stacking energy: -35.516 Base-Backbone interact. energy: -0.164 local terms energy: -62.151334 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -84.260243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.260243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.260243 (E_RNA) where: Base-Base interactions energy: -23.455 where: short stacking energy: -22.330 Base-Backbone interact. energy: -1.142 local terms energy: -59.663351 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -86.736081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.736081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.736081 (E_RNA) where: Base-Base interactions energy: -27.010 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.037 local terms energy: -59.689204 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -264.136327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.136327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.136327 (E_RNA) where: Base-Base interactions energy: -178.175 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.581 local terms energy: -85.380488 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -24.726 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -264.568880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.568880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.568880 (E_RNA) where: Base-Base interactions energy: -184.960 where: short stacking energy: -71.604 Base-Backbone interact. energy: -1.169 local terms energy: -78.439992 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -20.645 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -216.535946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.535946 (E_RNA) where: Base-Base interactions energy: -134.948 where: short stacking energy: -67.248 Base-Backbone interact. energy: -1.003 local terms energy: -80.584978 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -220.713914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.713914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.713914 (E_RNA) where: Base-Base interactions energy: -136.683 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.001 local terms energy: -84.030386 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -203.498499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.498499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.498499 (E_RNA) where: Base-Base interactions energy: -128.563 where: short stacking energy: -63.477 Base-Backbone interact. energy: -0.184 local terms energy: -74.751492 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -15.065 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -205.140886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.140886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.140886 (E_RNA) where: Base-Base interactions energy: -137.711 where: short stacking energy: -63.884 Base-Backbone interact. energy: -0.645 local terms energy: -66.785193 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -15.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -187.784328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.784328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.784328 (E_RNA) where: Base-Base interactions energy: -115.109 where: short stacking energy: -47.132 Base-Backbone interact. energy: -0.194 local terms energy: -72.481064 where: bonds (distance) C4'-P energy: -15.620 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -91.513177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.513177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.513177 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.166 local terms energy: -51.248126 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -92.778062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.778062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.778062 (E_RNA) where: Base-Base interactions energy: -26.815 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.421 local terms energy: -65.542204 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -91.960901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.960901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.960901 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -33.086 Base-Backbone interact. energy: -0.063 local terms energy: -57.763629 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -264.296314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.296314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296314 (E_RNA) where: Base-Base interactions energy: -179.668 where: short stacking energy: -67.090 Base-Backbone interact. energy: 0.877 local terms energy: -85.505318 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -10.574 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -21.626 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: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -259.208663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.208663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.208663 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -74.429 Base-Backbone interact. energy: -0.571 local terms energy: -79.688503 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -18.116 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: 451 Temperature: 1.000000 Total energy: -209.192213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.192213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.192213 (E_RNA) where: Base-Base interactions energy: -133.666 where: short stacking energy: -57.313 Base-Backbone interact. energy: -0.976 local terms energy: -74.550049 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -11.150 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: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -231.536588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.536588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.536588 (E_RNA) where: Base-Base interactions energy: -154.805 where: short stacking energy: -76.191 Base-Backbone interact. energy: -0.493 local terms energy: -76.237957 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -212.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.776405 (E_RNA) where: Base-Base interactions energy: -125.162 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.086 local terms energy: -87.527859 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -183.230144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.230144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.230144 (E_RNA) where: Base-Base interactions energy: -113.347 where: short stacking energy: -53.665 Base-Backbone interact. energy: 0.880 local terms energy: -70.762495 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -16.135 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -192.320519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.320519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.320519 (E_RNA) where: Base-Base interactions energy: -122.808 where: short stacking energy: -58.336 Base-Backbone interact. energy: 0.222 local terms energy: -69.734847 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -10.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -94.389832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.389832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.389832 (E_RNA) where: Base-Base interactions energy: -33.753 where: short stacking energy: -33.753 Base-Backbone interact. energy: 0.110 local terms energy: -60.746555 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -93.382333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.382333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.382333 (E_RNA) where: Base-Base interactions energy: -33.319 where: short stacking energy: -23.458 Base-Backbone interact. energy: 0.446 local terms energy: -60.509199 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -98.617386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.617386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.617386 (E_RNA) where: Base-Base interactions energy: -51.449 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.786 local terms energy: -46.382630 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -8.127 tors. eta vs tors. theta energy: -4.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -262.788010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.788010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.788010 (E_RNA) where: Base-Base interactions energy: -180.817 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.199 local terms energy: -81.771839 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -265.785886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.785886 (E_RNA) where: Base-Base interactions energy: -178.175 where: short stacking energy: -65.594 Base-Backbone interact. energy: -0.493 local terms energy: -87.117997 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -215.669895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.669895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.669895 (E_RNA) where: Base-Base interactions energy: -127.211 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.716 local terms energy: -87.743365 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -208.356454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.356454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.356454 (E_RNA) where: Base-Base interactions energy: -128.315 where: short stacking energy: -68.342 Base-Backbone interact. energy: -0.035 local terms energy: -80.005902 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -17.139 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -198.804832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.804832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.804832 (E_RNA) where: Base-Base interactions energy: -124.087 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.015 local terms energy: -74.703473 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -198.314403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.314403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.314403 (E_RNA) where: Base-Base interactions energy: -121.344 where: short stacking energy: -67.373 Base-Backbone interact. energy: -1.410 local terms energy: -75.561168 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -15.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -192.835665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.835665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.835665 (E_RNA) where: Base-Base interactions energy: -111.024 where: short stacking energy: -56.153 Base-Backbone interact. energy: 0.441 local terms energy: -82.252351 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -19.132 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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -103.181045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.181045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.181045 (E_RNA) where: Base-Base interactions energy: -47.280 where: short stacking energy: -24.373 Base-Backbone interact. energy: -0.532 local terms energy: -55.368653 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -14.035 flat angles C4'-P-C4' energy: -10.156 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -106.406494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.406494 (E_RNA) where: Base-Base interactions energy: -36.113 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.050 local terms energy: -70.244137 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -12.161 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -12.023 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -82.678627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.678627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.678627 (E_RNA) where: Base-Base interactions energy: -29.409 where: short stacking energy: -29.409 Base-Backbone interact. energy: -0.314 local terms energy: -52.955442 where: bonds (distance) C4'-P energy: -12.843 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -257.547938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.547938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.547938 (E_RNA) where: Base-Base interactions energy: -173.973 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.436 local terms energy: -83.138836 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -17.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -276.166080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.166080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.166080 (E_RNA) where: Base-Base interactions energy: -194.672 where: short stacking energy: -77.973 Base-Backbone interact. energy: -0.281 local terms energy: -81.212985 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -221.383669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.383669 (E_RNA) where: Base-Base interactions energy: -134.657 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.087 local terms energy: -86.639076 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -20.703 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: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -204.564966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.564966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.564966 (E_RNA) where: Base-Base interactions energy: -125.069 where: short stacking energy: -60.506 Base-Backbone interact. energy: -0.325 local terms energy: -79.170872 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -15.348 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: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -206.623602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.623602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.623602 (E_RNA) where: Base-Base interactions energy: -127.525 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.200 local terms energy: -78.898374 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -16.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -200.429079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.429079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.429079 (E_RNA) where: Base-Base interactions energy: -120.859 where: short stacking energy: -62.481 Base-Backbone interact. energy: -0.025 local terms energy: -79.544866 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -14.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -191.885332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.885332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.885332 (E_RNA) where: Base-Base interactions energy: -112.326 where: short stacking energy: -57.207 Base-Backbone interact. energy: -0.236 local terms energy: -79.323985 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -104.615790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.615790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.615790 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -37.151 Base-Backbone interact. energy: -0.375 local terms energy: -55.162253 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -12.282 flat angles P-C4'-P energy: -12.611 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: 9, replica: 3 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -86.531297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.531297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.531297 (E_RNA) where: Base-Base interactions energy: -26.313 where: short stacking energy: -4.831 Base-Backbone interact. energy: -0.277 local terms energy: -59.941385 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 5.940 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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -81.691102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.691102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.691102 (E_RNA) where: Base-Base interactions energy: -29.725 where: short stacking energy: -17.534 Base-Backbone interact. energy: -0.470 local terms energy: -51.496299 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: 1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -276.755084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.755084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.755084 (E_RNA) where: Base-Base interactions energy: -192.509 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.450 local terms energy: -83.796233 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -263.698970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.698970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.698970 (E_RNA) where: Base-Base interactions energy: -178.597 where: short stacking energy: -70.606 Base-Backbone interact. energy: -0.415 local terms energy: -84.687355 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -212.341104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.341104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.341104 (E_RNA) where: Base-Base interactions energy: -131.897 where: short stacking energy: -69.206 Base-Backbone interact. energy: -0.100 local terms energy: -80.344190 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -208.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.420157 (E_RNA) where: Base-Base interactions energy: -129.860 where: short stacking energy: -60.059 Base-Backbone interact. energy: -0.166 local terms energy: -78.394270 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -13.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -202.708175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.708175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.708175 (E_RNA) where: Base-Base interactions energy: -132.212 where: short stacking energy: -65.359 Base-Backbone interact. energy: -0.140 local terms energy: -70.355975 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -207.654336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654336 (E_RNA) where: Base-Base interactions energy: -133.257 where: short stacking energy: -63.563 Base-Backbone interact. energy: 0.073 local terms energy: -74.470256 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -182.589555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.589555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.589555 (E_RNA) where: Base-Base interactions energy: -118.555 where: short stacking energy: -56.430 Base-Backbone interact. energy: -0.270 local terms energy: -63.764878 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -11.038 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: 454 Temperature: 1.250000 Total energy: -111.447555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.447555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.447555 (E_RNA) where: Base-Base interactions energy: -56.314 where: short stacking energy: -36.037 Base-Backbone interact. energy: -0.876 local terms energy: -54.257225 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -90.337418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.337418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.337418 (E_RNA) where: Base-Base interactions energy: -29.515 where: short stacking energy: -29.377 Base-Backbone interact. energy: -0.231 local terms energy: -60.591462 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -13.657 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -1.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -95.597253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.597253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.597253 (E_RNA) where: Base-Base interactions energy: -33.317 where: short stacking energy: -33.317 Base-Backbone interact. energy: -0.006 local terms energy: -62.273775 where: bonds (distance) C4'-P energy: -15.215 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -266.714138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.714138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.714138 (E_RNA) where: Base-Base interactions energy: -183.981 where: short stacking energy: -68.983 Base-Backbone interact. energy: -0.449 local terms energy: -82.283625 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -257.663920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.663920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.663920 (E_RNA) where: Base-Base interactions energy: -176.349 where: short stacking energy: -68.273 Base-Backbone interact. energy: -0.455 local terms energy: -80.860490 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -207.604750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.604750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.604750 (E_RNA) where: Base-Base interactions energy: -128.560 where: short stacking energy: -61.781 Base-Backbone interact. energy: 0.909 local terms energy: -79.953058 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -210.257754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.257754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.257754 (E_RNA) where: Base-Base interactions energy: -129.313 where: short stacking energy: -60.502 Base-Backbone interact. energy: -0.234 local terms energy: -80.710773 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -17.340 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -202.632395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.632395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.632395 (E_RNA) where: Base-Base interactions energy: -138.397 where: short stacking energy: -69.264 Base-Backbone interact. energy: -0.604 local terms energy: -63.632237 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -13.527 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -187.916037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.916037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.916037 (E_RNA) where: Base-Base interactions energy: -116.588 where: short stacking energy: -64.067 Base-Backbone interact. energy: -0.108 local terms energy: -71.219587 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -189.046267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.046267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.046267 (E_RNA) where: Base-Base interactions energy: -117.022 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.324 local terms energy: -71.699876 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -12.321 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -97.558794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.558794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.558794 (E_RNA) where: Base-Base interactions energy: -37.108 where: short stacking energy: -37.108 Base-Backbone interact. energy: -0.153 local terms energy: -60.297699 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -105.674637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.674637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.674637 (E_RNA) where: Base-Base interactions energy: -44.934 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.057 local terms energy: -60.683516 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -90.696403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.696403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.696403 (E_RNA) where: Base-Base interactions energy: -39.288 where: short stacking energy: -25.699 Base-Backbone interact. energy: -0.122 local terms energy: -51.286719 where: bonds (distance) C4'-P energy: -7.954 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -4.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -260.587676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.587676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.587676 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -67.873 Base-Backbone interact. energy: -0.355 local terms energy: -88.504713 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -10.975 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -265.529146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.529146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.529146 (E_RNA) where: Base-Base interactions energy: -180.852 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.494 local terms energy: -84.182883 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -208.307666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.307666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.307666 (E_RNA) where: Base-Base interactions energy: -122.198 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.498 local terms energy: -85.611698 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -20.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -226.428065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.428065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.428065 (E_RNA) where: Base-Base interactions energy: -145.871 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.134 local terms energy: -80.422670 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -204.994823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.994823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.994823 (E_RNA) where: Base-Base interactions energy: -124.834 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.217 local terms energy: -79.943837 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -185.739402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.739402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.739402 (E_RNA) where: Base-Base interactions energy: -114.436 where: short stacking energy: -56.244 Base-Backbone interact. energy: -0.504 local terms energy: -70.799068 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -13.607 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -16.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -188.827039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.827039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.827039 (E_RNA) where: Base-Base interactions energy: -118.601 where: short stacking energy: -54.077 Base-Backbone interact. energy: 0.700 local terms energy: -70.925864 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -100.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.542527 (E_RNA) where: Base-Base interactions energy: -39.661 where: short stacking energy: -39.661 Base-Backbone interact. energy: -0.135 local terms energy: -60.745730 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -90.371164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.371164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.371164 (E_RNA) where: Base-Base interactions energy: -35.735 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.088 local terms energy: -54.548414 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -84.133615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.133615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.133615 (E_RNA) where: Base-Base interactions energy: -31.917 where: short stacking energy: -24.602 Base-Backbone interact. energy: -0.396 local terms energy: -51.821095 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -9.272 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: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -265.099142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.099142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.099142 (E_RNA) where: Base-Base interactions energy: -178.249 where: short stacking energy: -78.364 Base-Backbone interact. energy: -0.362 local terms energy: -86.488255 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -20.985 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -259.554217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.554217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.554217 (E_RNA) where: Base-Base interactions energy: -172.754 where: short stacking energy: -68.797 Base-Backbone interact. energy: -0.473 local terms energy: -86.326795 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -223.087592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.087592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.087592 (E_RNA) where: Base-Base interactions energy: -133.487 where: short stacking energy: -72.475 Base-Backbone interact. energy: -0.079 local terms energy: -89.521522 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -211.950207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.950207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.950207 (E_RNA) where: Base-Base interactions energy: -128.759 where: short stacking energy: -67.314 Base-Backbone interact. energy: -0.396 local terms energy: -82.795322 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -200.298052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.298052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.298052 (E_RNA) where: Base-Base interactions energy: -121.332 where: short stacking energy: -55.507 Base-Backbone interact. energy: -0.659 local terms energy: -78.307216 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -195.603908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.603908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.603908 (E_RNA) where: Base-Base interactions energy: -120.852 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.991 local terms energy: -73.761804 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -191.737220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.737220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.737220 (E_RNA) where: Base-Base interactions energy: -123.878 where: short stacking energy: -56.800 Base-Backbone interact. energy: 1.175 local terms energy: -69.034511 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -105.893672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893672 (E_RNA) where: Base-Base interactions energy: -50.359 where: short stacking energy: -33.552 Base-Backbone interact. energy: -0.149 local terms energy: -55.385547 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -4.927 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -87.368784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.368784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.368784 (E_RNA) where: Base-Base interactions energy: -33.035 where: short stacking energy: -29.680 Base-Backbone interact. energy: -2.115 local terms energy: -52.219117 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -91.975516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.975516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.975516 (E_RNA) where: Base-Base interactions energy: -28.541 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.070 local terms energy: -63.364628 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -263.735776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.735776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.735776 (E_RNA) where: Base-Base interactions energy: -181.473 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.637 local terms energy: -81.626489 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -250.073469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.073469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.073469 (E_RNA) where: Base-Base interactions energy: -170.367 where: short stacking energy: -69.066 Base-Backbone interact. energy: 0.532 local terms energy: -80.238845 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -206.982476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.982476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.982476 (E_RNA) where: Base-Base interactions energy: -125.271 where: short stacking energy: -64.653 Base-Backbone interact. energy: -0.836 local terms energy: -80.876079 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -211.519224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.519224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.519224 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.266 local terms energy: -78.252377 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -202.563522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.563522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.563522 (E_RNA) where: Base-Base interactions energy: -117.668 where: short stacking energy: -54.266 Base-Backbone interact. energy: -0.219 local terms energy: -84.676603 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -194.987337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.987337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.987337 (E_RNA) where: Base-Base interactions energy: -118.269 where: short stacking energy: -53.546 Base-Backbone interact. energy: -0.319 local terms energy: -76.399395 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -186.641542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.641542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.641542 (E_RNA) where: Base-Base interactions energy: -112.478 where: short stacking energy: -48.920 Base-Backbone interact. energy: 0.315 local terms energy: -74.479125 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -13.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -92.971033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.971033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.971033 (E_RNA) where: Base-Base interactions energy: -25.190 where: short stacking energy: -22.050 Base-Backbone interact. energy: -0.174 local terms energy: -67.607188 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -96.387409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.387409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.387409 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -29.495 Base-Backbone interact. energy: 0.492 local terms energy: -46.536776 where: bonds (distance) C4'-P energy: -11.133 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -82.783529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.783529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.783529 (E_RNA) where: Base-Base interactions energy: -34.754 where: short stacking energy: -34.754 Base-Backbone interact. energy: -0.762 local terms energy: -47.267500 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -0.585 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -266.113938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.113938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.113938 (E_RNA) where: Base-Base interactions energy: -177.230 where: short stacking energy: -68.564 Base-Backbone interact. energy: 0.035 local terms energy: -88.918836 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -260.065070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.065070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.065070 (E_RNA) where: Base-Base interactions energy: -182.526 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.656 local terms energy: -76.883166 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -15.673 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -224.399231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.399231 (E_RNA) where: Base-Base interactions energy: -148.091 where: short stacking energy: -72.519 Base-Backbone interact. energy: -0.203 local terms energy: -76.105357 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -212.881276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.881276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.881276 (E_RNA) where: Base-Base interactions energy: -126.977 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.091 local terms energy: -85.813609 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -18.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -204.687437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.687437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.687437 (E_RNA) where: Base-Base interactions energy: -122.091 where: short stacking energy: -59.764 Base-Backbone interact. energy: 0.183 local terms energy: -82.779806 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -15.553 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -20.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -196.402191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.402191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.402191 (E_RNA) where: Base-Base interactions energy: -121.469 where: short stacking energy: -50.023 Base-Backbone interact. energy: 0.114 local terms energy: -75.047314 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -9.508 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: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -189.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.736546 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.467 local terms energy: -69.317890 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -12.234 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -91.086492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.086492 (E_RNA) where: Base-Base interactions energy: -40.107 where: short stacking energy: -26.571 Base-Backbone interact. energy: -0.218 local terms energy: -50.761879 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: 0.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -83.805114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.805114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.805114 (E_RNA) where: Base-Base interactions energy: -29.115 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.145 local terms energy: -54.544433 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -86.810014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.810014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.810014 (E_RNA) where: Base-Base interactions energy: -30.802 where: short stacking energy: -26.855 Base-Backbone interact. energy: 1.265 local terms energy: -57.272634 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: 0.111 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: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -272.127610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.127610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.127610 (E_RNA) where: Base-Base interactions energy: -186.177 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.565 local terms energy: -85.385402 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -12.154 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: 2, replica: 2 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -268.182221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.182221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.182221 (E_RNA) where: Base-Base interactions energy: -176.035 where: short stacking energy: -63.716 Base-Backbone interact. energy: -0.514 local terms energy: -91.633210 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -18.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -216.354562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.354562 (E_RNA) where: Base-Base interactions energy: -138.759 where: short stacking energy: -68.207 Base-Backbone interact. energy: -0.052 local terms energy: -77.543661 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.556 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -17.524 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: 4, replica: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -208.272160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.272160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.272160 (E_RNA) where: Base-Base interactions energy: -132.566 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.226 local terms energy: -75.480024 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -209.178113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.178113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.178113 (E_RNA) where: Base-Base interactions energy: -135.503 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.098 local terms energy: -73.576962 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -194.265299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.265299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.265299 (E_RNA) where: Base-Base interactions energy: -123.724 where: short stacking energy: -60.885 Base-Backbone interact. energy: 0.618 local terms energy: -71.159818 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: 0.752 tors. eta vs tors. theta energy: -15.107 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -196.247785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.247785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.247785 (E_RNA) where: Base-Base interactions energy: -119.327 where: short stacking energy: -62.723 Base-Backbone interact. energy: -1.380 local terms energy: -75.540820 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -13.082 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -117.036372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.036372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.036372 (E_RNA) where: Base-Base interactions energy: -48.334 where: short stacking energy: -32.771 Base-Backbone interact. energy: -2.192 local terms energy: -66.510196 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -85.893609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.893609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.893609 (E_RNA) where: Base-Base interactions energy: -29.952 where: short stacking energy: -26.235 Base-Backbone interact. energy: -0.291 local terms energy: -55.650204 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -91.922081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.922081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.922081 (E_RNA) where: Base-Base interactions energy: -32.518 where: short stacking energy: -27.555 Base-Backbone interact. energy: 0.112 local terms energy: -59.515472 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -3.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -267.463070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.463070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.463070 (E_RNA) where: Base-Base interactions energy: -185.028 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.368 local terms energy: -82.066900 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -272.022317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.022317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.022317 (E_RNA) where: Base-Base interactions energy: -183.706 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.861 local terms energy: -87.454932 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -221.653844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.653844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.653844 (E_RNA) where: Base-Base interactions energy: -137.377 where: short stacking energy: -60.997 Base-Backbone interact. energy: -0.007 local terms energy: -84.270788 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -203.397891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.397891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.397891 (E_RNA) where: Base-Base interactions energy: -127.115 where: short stacking energy: -59.710 Base-Backbone interact. energy: -0.158 local terms energy: -76.124826 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -12.449 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -201.067006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.067006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.067006 (E_RNA) where: Base-Base interactions energy: -126.058 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.095 local terms energy: -74.913973 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -15.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -197.364630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.364630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.364630 (E_RNA) where: Base-Base interactions energy: -126.191 where: short stacking energy: -62.050 Base-Backbone interact. energy: -0.023 local terms energy: -71.150101 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -198.814758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.814758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.814758 (E_RNA) where: Base-Base interactions energy: -133.323 where: short stacking energy: -52.921 Base-Backbone interact. energy: 0.376 local terms energy: -65.867879 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -13.254 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: 3 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -97.146978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.146978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.146978 (E_RNA) where: Base-Base interactions energy: -36.583 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.133 local terms energy: -60.430662 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -12.863 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -90.485071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.485071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.485071 (E_RNA) where: Base-Base interactions energy: -43.290 where: short stacking energy: -22.680 Base-Backbone interact. energy: 1.125 local terms energy: -48.319728 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -90.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.297215 (E_RNA) where: Base-Base interactions energy: -35.829 where: short stacking energy: -35.829 Base-Backbone interact. energy: 0.422 local terms energy: -54.890409 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -1.864 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -268.952882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.952882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.952882 (E_RNA) where: Base-Base interactions energy: -183.529 where: short stacking energy: -73.524 Base-Backbone interact. energy: -0.735 local terms energy: -84.689482 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -271.337012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.337012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.337012 (E_RNA) where: Base-Base interactions energy: -184.940 where: short stacking energy: -60.918 Base-Backbone interact. energy: -0.438 local terms energy: -85.958925 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -21.241 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: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -216.260413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.260413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.260413 (E_RNA) where: Base-Base interactions energy: -130.336 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.063 local terms energy: -85.861704 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -22.252 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -210.100560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.100560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.100560 (E_RNA) where: Base-Base interactions energy: -131.808 where: short stacking energy: -58.215 Base-Backbone interact. energy: -0.352 local terms energy: -77.940113 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -201.913976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.913976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.913976 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -72.062 Base-Backbone interact. energy: -0.645 local terms energy: -70.391730 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -16.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -185.307626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.307626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.307626 (E_RNA) where: Base-Base interactions energy: -104.984 where: short stacking energy: -43.940 Base-Backbone interact. energy: -0.824 local terms energy: -79.499847 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -10.284 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: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -195.230771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.230771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.230771 (E_RNA) where: Base-Base interactions energy: -123.987 where: short stacking energy: -59.879 Base-Backbone interact. energy: -0.028 local terms energy: -71.215669 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -14.973 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -14.939 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: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -129.181923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.181923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.181923 (E_RNA) where: Base-Base interactions energy: -68.867 where: short stacking energy: -52.216 Base-Backbone interact. energy: -0.036 local terms energy: -60.279054 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -3.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -89.914625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.914625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.914625 (E_RNA) where: Base-Base interactions energy: -44.615 where: short stacking energy: -28.921 Base-Backbone interact. energy: 0.326 local terms energy: -45.626077 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -84.605335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.605335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.605335 (E_RNA) where: Base-Base interactions energy: -29.565 where: short stacking energy: -29.565 Base-Backbone interact. energy: -0.524 local terms energy: -54.515921 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -271.191353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.191353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.191353 (E_RNA) where: Base-Base interactions energy: -188.332 where: short stacking energy: -69.710 Base-Backbone interact. energy: 0.177 local terms energy: -83.036626 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -263.382079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.382079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.382079 (E_RNA) where: Base-Base interactions energy: -181.589 where: short stacking energy: -71.002 Base-Backbone interact. energy: -0.981 local terms energy: -80.813014 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -10.194 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -20.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -209.086208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.086208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.086208 (E_RNA) where: Base-Base interactions energy: -123.526 where: short stacking energy: -60.964 Base-Backbone interact. energy: -0.007 local terms energy: -85.553057 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -17.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -202.243386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.243386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.243386 (E_RNA) where: Base-Base interactions energy: -124.265 where: short stacking energy: -64.224 Base-Backbone interact. energy: -0.905 local terms energy: -77.073424 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -197.735070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.735070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.735070 (E_RNA) where: Base-Base interactions energy: -120.546 where: short stacking energy: -57.300 Base-Backbone interact. energy: -0.049 local terms energy: -77.140727 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -11.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -199.066520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.066520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.066520 (E_RNA) where: Base-Base interactions energy: -124.236 where: short stacking energy: -59.136 Base-Backbone interact. energy: -0.200 local terms energy: -74.630353 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -12.896 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -187.655266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.655266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.655266 (E_RNA) where: Base-Base interactions energy: -110.025 where: short stacking energy: -39.707 Base-Backbone interact. energy: -0.553 local terms energy: -77.077924 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -13.143 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: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -147.818324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.818324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.818324 (E_RNA) where: Base-Base interactions energy: -81.160 where: short stacking energy: -53.801 Base-Backbone interact. energy: 0.886 local terms energy: -67.543844 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -11.452 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: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -105.294321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.294321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.294321 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -24.616 Base-Backbone interact. energy: -0.304 local terms energy: -57.516799 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -14.430 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -83.503834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.503834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.503834 (E_RNA) where: Base-Base interactions energy: -27.305 where: short stacking energy: -27.458 Base-Backbone interact. energy: -1.261 local terms energy: -54.937173 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: 3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -272.450706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.450706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.450706 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -79.958 Base-Backbone interact. energy: -1.488 local terms energy: -85.304725 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -23.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -261.993282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.993282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.993282 (E_RNA) where: Base-Base interactions energy: -181.053 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.401 local terms energy: -80.539785 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -221.513869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.513869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.513869 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.599 local terms energy: -82.294289 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -220.534856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.534856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.534856 (E_RNA) where: Base-Base interactions energy: -148.634 where: short stacking energy: -61.117 Base-Backbone interact. energy: -0.173 local terms energy: -71.728345 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -11.998 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: 8 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -197.565269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.565269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.565269 (E_RNA) where: Base-Base interactions energy: -124.384 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.318 local terms energy: -72.863049 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -15.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -193.616683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.616683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.616683 (E_RNA) where: Base-Base interactions energy: -121.241 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.506 local terms energy: -71.869709 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -13.538 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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -190.976822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.976822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.976822 (E_RNA) where: Base-Base interactions energy: -120.059 where: short stacking energy: -52.932 Base-Backbone interact. energy: -0.407 local terms energy: -70.511122 where: bonds (distance) C4'-P energy: -11.530 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -175.161167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.161167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.161167 (E_RNA) where: Base-Base interactions energy: -107.347 where: short stacking energy: -59.554 Base-Backbone interact. energy: -0.146 local terms energy: -67.668299 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -98.920899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.920899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.920899 (E_RNA) where: Base-Base interactions energy: -41.963 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.119 local terms energy: -56.838866 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -87.196713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.196713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.196713 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -35.593 Base-Backbone interact. energy: -0.575 local terms energy: -49.819463 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -8.988 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -269.160192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.160192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.160192 (E_RNA) where: Base-Base interactions energy: -187.943 where: short stacking energy: -73.099 Base-Backbone interact. energy: -0.418 local terms energy: -80.799448 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -267.634196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.634196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.634196 (E_RNA) where: Base-Base interactions energy: -184.883 where: short stacking energy: -75.301 Base-Backbone interact. energy: -0.498 local terms energy: -82.253261 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -17.897 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -216.812125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.812125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.812125 (E_RNA) where: Base-Base interactions energy: -139.128 where: short stacking energy: -64.093 Base-Backbone interact. energy: -0.186 local terms energy: -77.498144 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -17.179 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: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -200.936346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.936346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.936346 (E_RNA) where: Base-Base interactions energy: -121.020 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.713 local terms energy: -79.203174 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -202.748148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.748148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.748148 (E_RNA) where: Base-Base interactions energy: -125.390 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.013 local terms energy: -77.345168 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -19.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -188.396206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.396206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.396206 (E_RNA) where: Base-Base interactions energy: -125.892 where: short stacking energy: -56.821 Base-Backbone interact. energy: -0.319 local terms energy: -62.185494 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -10.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -193.172500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.172500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.172500 (E_RNA) where: Base-Base interactions energy: -118.975 where: short stacking energy: -55.398 Base-Backbone interact. energy: -0.178 local terms energy: -74.019111 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -13.241 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -14.779 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -160.423169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.423169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.423169 (E_RNA) where: Base-Base interactions energy: -107.059 where: short stacking energy: -51.106 Base-Backbone interact. energy: -0.474 local terms energy: -52.890379 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -88.439595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.439595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.439595 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -33.097 Base-Backbone interact. energy: -0.275 local terms energy: -43.015222 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -81.739193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.739193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.739193 (E_RNA) where: Base-Base interactions energy: -21.992 where: short stacking energy: -17.730 Base-Backbone interact. energy: -0.296 local terms energy: -59.451661 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -2.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -266.618086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.618086 (E_RNA) where: Base-Base interactions energy: -181.485 where: short stacking energy: -73.361 Base-Backbone interact. energy: -0.502 local terms energy: -84.630768 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -12.111 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -260.952299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.952299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.952299 (E_RNA) where: Base-Base interactions energy: -164.572 where: short stacking energy: -72.649 Base-Backbone interact. energy: -0.657 local terms energy: -95.722888 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -215.147831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.147831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147831 (E_RNA) where: Base-Base interactions energy: -126.822 where: short stacking energy: -68.252 Base-Backbone interact. energy: -0.105 local terms energy: -88.220984 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -214.146420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.146420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.146420 (E_RNA) where: Base-Base interactions energy: -133.879 where: short stacking energy: -64.868 Base-Backbone interact. energy: -0.795 local terms energy: -79.473028 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -215.842466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.842466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.842466 (E_RNA) where: Base-Base interactions energy: -131.699 where: short stacking energy: -64.750 Base-Backbone interact. energy: -0.054 local terms energy: -84.089749 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -195.700614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.700614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.700614 (E_RNA) where: Base-Base interactions energy: -122.593 where: short stacking energy: -56.631 Base-Backbone interact. energy: -0.165 local terms energy: -72.942087 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -182.037738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.037738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.037738 (E_RNA) where: Base-Base interactions energy: -111.812 where: short stacking energy: -48.771 Base-Backbone interact. energy: -1.480 local terms energy: -68.745475 where: bonds (distance) C4'-P energy: -7.584 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -14.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -166.334482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.334482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.334482 (E_RNA) where: Base-Base interactions energy: -101.450 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.764 local terms energy: -64.120399 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -5.893 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: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -91.829104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.829104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.829104 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.272 local terms energy: -57.512747 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -8.339 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -88.999493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.999493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.999493 (E_RNA) where: Base-Base interactions energy: -41.221 where: short stacking energy: -31.217 Base-Backbone interact. energy: 0.040 local terms energy: -47.818114 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -1.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -261.891111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.891111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.891111 (E_RNA) where: Base-Base interactions energy: -185.571 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.751 local terms energy: -75.569012 where: bonds (distance) C4'-P energy: -13.501 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -16.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -262.117919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.117919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.117919 (E_RNA) where: Base-Base interactions energy: -174.386 where: short stacking energy: -78.196 Base-Backbone interact. energy: 0.461 local terms energy: -88.193683 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -220.628618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.628618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.628618 (E_RNA) where: Base-Base interactions energy: -141.153 where: short stacking energy: -69.733 Base-Backbone interact. energy: -0.101 local terms energy: -79.374333 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -206.969857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969857 (E_RNA) where: Base-Base interactions energy: -128.994 where: short stacking energy: -62.261 Base-Backbone interact. energy: 2.101 local terms energy: -80.077204 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -13.401 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: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -197.620930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.620930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.620930 (E_RNA) where: Base-Base interactions energy: -126.492 where: short stacking energy: -57.269 Base-Backbone interact. energy: -0.175 local terms energy: -70.953809 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -186.626731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.626731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.626731 (E_RNA) where: Base-Base interactions energy: -111.335 where: short stacking energy: -52.355 Base-Backbone interact. energy: -0.682 local terms energy: -74.609825 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -10.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -192.940374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.940374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.940374 (E_RNA) where: Base-Base interactions energy: -126.867 where: short stacking energy: -59.571 Base-Backbone interact. energy: -0.752 local terms energy: -65.321337 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -8.899 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -11.969 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: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -167.233009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.233009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.233009 (E_RNA) where: Base-Base interactions energy: -108.581 where: short stacking energy: -48.092 Base-Backbone interact. energy: -0.446 local terms energy: -58.205950 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -16.105 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -95.254191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.254191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.254191 (E_RNA) where: Base-Base interactions energy: -38.995 where: short stacking energy: -22.013 Base-Backbone interact. energy: 1.250 local terms energy: -57.508380 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -9.668 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -77.851229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.851229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.851229 (E_RNA) where: Base-Base interactions energy: -25.025 where: short stacking energy: -20.544 Base-Backbone interact. energy: -0.263 local terms energy: -52.564061 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -273.064099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.064099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.064099 (E_RNA) where: Base-Base interactions energy: -183.139 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.451 local terms energy: -89.474279 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -21.721 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: 468 Temperature: 0.950000 Total energy: -258.484415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.484415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.484415 (E_RNA) where: Base-Base interactions energy: -174.215 where: short stacking energy: -65.691 Base-Backbone interact. energy: -1.137 local terms energy: -83.132662 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -214.413145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.413145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.413145 (E_RNA) where: Base-Base interactions energy: -137.916 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.118 local terms energy: -76.379751 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -16.851 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -212.609836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.609836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.609836 (E_RNA) where: Base-Base interactions energy: -127.546 where: short stacking energy: -55.270 Base-Backbone interact. energy: -0.050 local terms energy: -85.013124 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -16.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -212.297015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.297015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.297015 (E_RNA) where: Base-Base interactions energy: -133.189 where: short stacking energy: -62.228 Base-Backbone interact. energy: -0.049 local terms energy: -79.059009 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -185.918019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.918019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.918019 (E_RNA) where: Base-Base interactions energy: -114.519 where: short stacking energy: -55.183 Base-Backbone interact. energy: -0.010 local terms energy: -71.388271 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -11.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -188.709644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.709644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.709644 (E_RNA) where: Base-Base interactions energy: -117.709 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.081 local terms energy: -70.919231 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -179.060642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.060642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.060642 (E_RNA) where: Base-Base interactions energy: -107.811 where: short stacking energy: -51.236 Base-Backbone interact. energy: 0.474 local terms energy: -71.722982 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -103.658105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.658105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.658105 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -36.864 Base-Backbone interact. energy: -0.253 local terms energy: -56.070118 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -4.323 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: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -84.158493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.158493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.158493 (E_RNA) where: Base-Base interactions energy: -29.084 where: short stacking energy: -20.306 Base-Backbone interact. energy: -0.137 local terms energy: -54.937048 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: 0.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -269.024631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.024631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.024631 (E_RNA) where: Base-Base interactions energy: -181.285 where: short stacking energy: -75.390 Base-Backbone interact. energy: -0.190 local terms energy: -87.549180 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -266.891619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.891619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.891619 (E_RNA) where: Base-Base interactions energy: -191.855 where: short stacking energy: -76.767 Base-Backbone interact. energy: -0.434 local terms energy: -74.603542 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -216.043542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.043542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.043542 (E_RNA) where: Base-Base interactions energy: -144.969 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.428 local terms energy: -70.646283 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -211.375763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.375763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.375763 (E_RNA) where: Base-Base interactions energy: -127.546 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.014 local terms energy: -83.815686 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -19.541 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -206.840070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.840070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.840070 (E_RNA) where: Base-Base interactions energy: -130.901 where: short stacking energy: -60.565 Base-Backbone interact. energy: -0.209 local terms energy: -75.729651 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -196.175983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.175983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.175983 (E_RNA) where: Base-Base interactions energy: -122.745 where: short stacking energy: -51.972 Base-Backbone interact. energy: -1.029 local terms energy: -72.401904 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -191.837561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.837561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.837561 (E_RNA) where: Base-Base interactions energy: -127.131 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.009 local terms energy: -64.697223 where: bonds (distance) C4'-P energy: -12.693 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -167.679047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.679047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.679047 (E_RNA) where: Base-Base interactions energy: -103.990 where: short stacking energy: -57.432 Base-Backbone interact. energy: -0.171 local terms energy: -63.517785 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -9.758 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: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -83.998375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.998375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.998375 (E_RNA) where: Base-Base interactions energy: -21.478 where: short stacking energy: -18.410 Base-Backbone interact. energy: -0.127 local terms energy: -62.394213 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.856 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: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -84.178040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.178040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.178040 (E_RNA) where: Base-Base interactions energy: -28.243 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.163 local terms energy: -55.771848 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -3.445 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: 4 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -258.433027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.433027 (E_RNA) where: Base-Base interactions energy: -177.374 where: short stacking energy: -70.762 Base-Backbone interact. energy: -0.175 local terms energy: -80.883905 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -15.753 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -271.872636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.872636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.872636 (E_RNA) where: Base-Base interactions energy: -183.705 where: short stacking energy: -71.033 Base-Backbone interact. energy: 1.027 local terms energy: -89.194663 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -18.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -227.690476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.690476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.690476 (E_RNA) where: Base-Base interactions energy: -152.208 where: short stacking energy: -70.303 Base-Backbone interact. energy: -1.158 local terms energy: -74.324363 where: bonds (distance) C4'-P energy: -12.838 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -20.692 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: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -218.584827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584827 (E_RNA) where: Base-Base interactions energy: -132.333 where: short stacking energy: -68.264 Base-Backbone interact. energy: -0.499 local terms energy: -85.752951 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -19.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -202.852114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.852114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.852114 (E_RNA) where: Base-Base interactions energy: -122.567 where: short stacking energy: -65.634 Base-Backbone interact. energy: 0.315 local terms energy: -80.600275 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -200.652295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.652295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652295 (E_RNA) where: Base-Base interactions energy: -119.513 where: short stacking energy: -58.576 Base-Backbone interact. energy: -1.011 local terms energy: -80.128299 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -14.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -184.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.368690 (E_RNA) where: Base-Base interactions energy: -114.094 where: short stacking energy: -50.821 Base-Backbone interact. energy: -0.430 local terms energy: -69.844783 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -183.533378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.533378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.533378 (E_RNA) where: Base-Base interactions energy: -117.406 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.333 local terms energy: -65.793648 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -99.056128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.056128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.056128 (E_RNA) where: Base-Base interactions energy: -38.849 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.339 local terms energy: -59.867973 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -13.998 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -83.449448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.449448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.449448 (E_RNA) where: Base-Base interactions energy: -32.719 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.235 local terms energy: -50.495406 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -14.178 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: 2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -262.987537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.987537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.987537 (E_RNA) where: Base-Base interactions energy: -171.776 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.768 local terms energy: -90.443126 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -20.788 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -262.212941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.212941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.212941 (E_RNA) where: Base-Base interactions energy: -176.175 where: short stacking energy: -72.378 Base-Backbone interact. energy: -0.537 local terms energy: -85.500579 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -20.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -232.983361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.983361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.983361 (E_RNA) where: Base-Base interactions energy: -148.190 where: short stacking energy: -68.285 Base-Backbone interact. energy: -0.129 local terms energy: -84.664936 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -21.886 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: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -218.384980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.384980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.384980 (E_RNA) where: Base-Base interactions energy: -127.717 where: short stacking energy: -60.000 Base-Backbone interact. energy: 0.096 local terms energy: -90.763284 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -207.496241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.496241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.496241 (E_RNA) where: Base-Base interactions energy: -128.461 where: short stacking energy: -53.942 Base-Backbone interact. energy: -0.806 local terms energy: -78.229446 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -18.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -201.433890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433890 (E_RNA) where: Base-Base interactions energy: -128.482 where: short stacking energy: -65.728 Base-Backbone interact. energy: -0.010 local terms energy: -72.942388 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -15.942 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -163.815692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.815692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.815692 (E_RNA) where: Base-Base interactions energy: -102.678 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.772 local terms energy: -60.365474 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -12.254 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -186.589198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.589198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.589198 (E_RNA) where: Base-Base interactions energy: -116.613 where: short stacking energy: -55.327 Base-Backbone interact. energy: 0.066 local terms energy: -70.041517 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -87.396117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.396117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.396117 (E_RNA) where: Base-Base interactions energy: -24.757 where: short stacking energy: -24.232 Base-Backbone interact. energy: -0.652 local terms energy: -61.987358 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: 4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -93.552701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.552701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.552701 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.037 local terms energy: -53.033475 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -13.463 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -260.964364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.964364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.964364 (E_RNA) where: Base-Base interactions energy: -184.710 where: short stacking energy: -65.807 Base-Backbone interact. energy: -0.597 local terms energy: -75.657781 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -17.146 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: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -273.689774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.689774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.689774 (E_RNA) where: Base-Base interactions energy: -179.731 where: short stacking energy: -72.330 Base-Backbone interact. energy: 0.321 local terms energy: -94.279889 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -218.041099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.041099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.041099 (E_RNA) where: Base-Base interactions energy: -136.086 where: short stacking energy: -74.321 Base-Backbone interact. energy: -0.085 local terms energy: -81.870152 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -204.443952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.443952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.443952 (E_RNA) where: Base-Base interactions energy: -125.318 where: short stacking energy: -58.030 Base-Backbone interact. energy: -0.176 local terms energy: -78.950570 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -197.348284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.348284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.348284 (E_RNA) where: Base-Base interactions energy: -127.498 where: short stacking energy: -59.624 Base-Backbone interact. energy: -0.031 local terms energy: -69.819526 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -14.420 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: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -190.445697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.445697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.445697 (E_RNA) where: Base-Base interactions energy: -123.360 where: short stacking energy: -51.732 Base-Backbone interact. energy: -0.179 local terms energy: -66.906809 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -15.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -161.082022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.082022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.082022 (E_RNA) where: Base-Base interactions energy: -103.006 where: short stacking energy: -50.963 Base-Backbone interact. energy: -0.020 local terms energy: -58.055336 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -112.300343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300343 (E_RNA) where: Base-Base interactions energy: -46.805 where: short stacking energy: -35.292 Base-Backbone interact. energy: -1.540 local terms energy: -63.955502 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -5.891 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -87.665522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.665522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.665522 (E_RNA) where: Base-Base interactions energy: -29.195 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.225 local terms energy: -58.245613 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -80.822707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.822707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.822707 (E_RNA) where: Base-Base interactions energy: -21.515 where: short stacking energy: -14.105 Base-Backbone interact. energy: 0.178 local terms energy: -59.485848 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -277.710785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.710785 (E_RNA) where: Base-Base interactions energy: -192.586 where: short stacking energy: -74.882 Base-Backbone interact. energy: -0.449 local terms energy: -84.676246 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.282 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -259.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.516659 (E_RNA) where: Base-Base interactions energy: -174.171 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.621 local terms energy: -84.724858 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -226.688331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.688331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.688331 (E_RNA) where: Base-Base interactions energy: -142.292 where: short stacking energy: -71.353 Base-Backbone interact. energy: -1.130 local terms energy: -83.266290 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -206.626283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.626283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.626283 (E_RNA) where: Base-Base interactions energy: -119.504 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.200 local terms energy: -86.922677 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -14.929 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: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -193.641103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.641103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.641103 (E_RNA) where: Base-Base interactions energy: -113.445 where: short stacking energy: -54.739 Base-Backbone interact. energy: -0.655 local terms energy: -79.540864 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -189.242438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.242438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.242438 (E_RNA) where: Base-Base interactions energy: -122.411 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.104 local terms energy: -66.727257 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -187.557097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.557097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.557097 (E_RNA) where: Base-Base interactions energy: -115.082 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.077 local terms energy: -72.397519 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -118.458033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.458033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.458033 (E_RNA) where: Base-Base interactions energy: -51.912 where: short stacking energy: -31.980 Base-Backbone interact. energy: -0.366 local terms energy: -66.180445 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -10.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -94.715739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.715739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.715739 (E_RNA) where: Base-Base interactions energy: -33.381 where: short stacking energy: -33.381 Base-Backbone interact. energy: -0.039 local terms energy: -61.295894 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -7.248 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: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -96.715815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.715815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.715815 (E_RNA) where: Base-Base interactions energy: -43.662 where: short stacking energy: -19.760 Base-Backbone interact. energy: -0.627 local terms energy: -52.427393 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: 3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -270.046660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.046660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.046660 (E_RNA) where: Base-Base interactions energy: -180.300 where: short stacking energy: -78.407 Base-Backbone interact. energy: -0.719 local terms energy: -89.028100 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -23.260 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: 474 Temperature: 0.950000 Total energy: -267.715221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.715221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.715221 (E_RNA) where: Base-Base interactions energy: -178.600 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.461 local terms energy: -88.655080 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -18.495 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -203.775715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.775715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.775715 (E_RNA) where: Base-Base interactions energy: -137.549 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.544 local terms energy: -65.682749 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -9.819 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -14.286 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -219.172078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.172078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.172078 (E_RNA) where: Base-Base interactions energy: -133.303 where: short stacking energy: -72.925 Base-Backbone interact. energy: -0.045 local terms energy: -85.823323 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -21.571 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: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -202.604696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.604696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.604696 (E_RNA) where: Base-Base interactions energy: -131.432 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.435 local terms energy: -70.737050 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -16.258 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: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -194.934060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.934060 (E_RNA) where: Base-Base interactions energy: -120.477 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.200 local terms energy: -74.257389 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -187.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.392666 (E_RNA) where: Base-Base interactions energy: -113.518 where: short stacking energy: -55.091 Base-Backbone interact. energy: -0.670 local terms energy: -73.204145 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -104.335647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335647 (E_RNA) where: Base-Base interactions energy: -35.399 where: short stacking energy: -27.449 Base-Backbone interact. energy: -0.317 local terms energy: -68.619668 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -97.048782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.048782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.048782 (E_RNA) where: Base-Base interactions energy: -36.822 where: short stacking energy: -32.506 Base-Backbone interact. energy: -0.183 local terms energy: -60.043892 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -4.247 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: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -94.072109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.072109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.072109 (E_RNA) where: Base-Base interactions energy: -38.251 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.306 local terms energy: -55.515024 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -10.037 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: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -274.991801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.991801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.991801 (E_RNA) where: Base-Base interactions energy: -185.015 where: short stacking energy: -68.746 Base-Backbone interact. energy: -0.572 local terms energy: -89.405405 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -269.850848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.850848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.850848 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -70.584 Base-Backbone interact. energy: 0.357 local terms energy: -84.797601 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -219.348901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.348901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.348901 (E_RNA) where: Base-Base interactions energy: -142.565 where: short stacking energy: -61.097 Base-Backbone interact. energy: -0.719 local terms energy: -76.064682 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -201.441277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.441277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.441277 (E_RNA) where: Base-Base interactions energy: -119.274 where: short stacking energy: -55.441 Base-Backbone interact. energy: -0.185 local terms energy: -81.981806 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -232.285237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.285237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.285237 (E_RNA) where: Base-Base interactions energy: -149.381 where: short stacking energy: -68.982 Base-Backbone interact. energy: -0.025 local terms energy: -82.879450 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -185.673127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.673127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.673127 (E_RNA) where: Base-Base interactions energy: -125.150 where: short stacking energy: -56.250 Base-Backbone interact. energy: 2.282 local terms energy: -62.805317 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -6.676 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -195.960963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.960963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.960963 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.298 local terms energy: -69.992342 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -105.955126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.955126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.955126 (E_RNA) where: Base-Base interactions energy: -44.784 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.092 local terms energy: -61.078945 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -7.813 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: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -100.059389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.059389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.059389 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -34.373 Base-Backbone interact. energy: -0.513 local terms energy: -62.311040 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -85.771436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.771436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.771436 (E_RNA) where: Base-Base interactions energy: -35.050 where: short stacking energy: -32.466 Base-Backbone interact. energy: -0.199 local terms energy: -50.522031 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -12.103 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -273.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.626126 (E_RNA) where: Base-Base interactions energy: -190.602 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.402 local terms energy: -82.622569 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -21.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -261.038488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.038488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.038488 (E_RNA) where: Base-Base interactions energy: -171.850 where: short stacking energy: -83.067 Base-Backbone interact. energy: -0.810 local terms energy: -88.378394 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -23.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -214.952981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.952981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.952981 (E_RNA) where: Base-Base interactions energy: -132.902 where: short stacking energy: -61.125 Base-Backbone interact. energy: 0.791 local terms energy: -82.842458 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -214.007517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.007517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.007517 (E_RNA) where: Base-Base interactions energy: -128.527 where: short stacking energy: -66.220 Base-Backbone interact. energy: -0.066 local terms energy: -85.414004 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -21.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -213.093657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.093657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.093657 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -62.345 Base-Backbone interact. energy: -0.880 local terms energy: -81.915821 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -13.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -191.460337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.460337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.460337 (E_RNA) where: Base-Base interactions energy: -119.639 where: short stacking energy: -60.187 Base-Backbone interact. energy: 0.985 local terms energy: -72.805999 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -12.630 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -185.476171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.476171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.476171 (E_RNA) where: Base-Base interactions energy: -118.494 where: short stacking energy: -54.757 Base-Backbone interact. energy: -0.399 local terms energy: -66.583429 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.348 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -93.430059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.430059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.430059 (E_RNA) where: Base-Base interactions energy: -32.429 where: short stacking energy: -22.318 Base-Backbone interact. energy: 0.237 local terms energy: -61.238526 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: 0.341 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: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -82.304139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.304139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.304139 (E_RNA) where: Base-Base interactions energy: -29.664 where: short stacking energy: -25.196 Base-Backbone interact. energy: 1.047 local terms energy: -53.686956 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -2.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -98.033690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.033690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.033690 (E_RNA) where: Base-Base interactions energy: -45.507 where: short stacking energy: -41.473 Base-Backbone interact. energy: 0.454 local terms energy: -52.981043 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -6.751 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -268.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.609375 (E_RNA) where: Base-Base interactions energy: -175.974 where: short stacking energy: -62.338 Base-Backbone interact. energy: -0.539 local terms energy: -92.096531 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -256.616288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.616288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.616288 (E_RNA) where: Base-Base interactions energy: -172.084 where: short stacking energy: -74.374 Base-Backbone interact. energy: -0.352 local terms energy: -84.180713 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -15.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -219.375973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.375973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.375973 (E_RNA) where: Base-Base interactions energy: -131.910 where: short stacking energy: -62.355 Base-Backbone interact. energy: -1.230 local terms energy: -86.236483 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -210.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.802617 (E_RNA) where: Base-Base interactions energy: -133.153 where: short stacking energy: -71.242 Base-Backbone interact. energy: -0.698 local terms energy: -76.951101 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -198.573829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.573829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.573829 (E_RNA) where: Base-Base interactions energy: -119.939 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.046 local terms energy: -78.589119 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -17.152 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: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -190.573452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.573452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.573452 (E_RNA) where: Base-Base interactions energy: -123.801 where: short stacking energy: -46.400 Base-Backbone interact. energy: 1.165 local terms energy: -67.936696 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -9.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -192.077184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.077184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.077184 (E_RNA) where: Base-Base interactions energy: -111.225 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.270 local terms energy: -80.582651 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -104.242936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.242936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.242936 (E_RNA) where: Base-Base interactions energy: -59.904 where: short stacking energy: -27.660 Base-Backbone interact. energy: 1.793 local terms energy: -46.132589 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -2.696 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -97.781965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.781965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.781965 (E_RNA) where: Base-Base interactions energy: -39.735 where: short stacking energy: -38.345 Base-Backbone interact. energy: -1.752 local terms energy: -56.294874 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -14.486 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -2.563 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -83.974878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.974878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.974878 (E_RNA) where: Base-Base interactions energy: -34.552 where: short stacking energy: -30.308 Base-Backbone interact. energy: -0.059 local terms energy: -49.363694 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: 3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -270.250638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.250638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.250638 (E_RNA) where: Base-Base interactions energy: -182.924 where: short stacking energy: -75.854 Base-Backbone interact. energy: -0.470 local terms energy: -86.856314 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -23.174 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: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -251.490724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.490724 (E_RNA) where: Base-Base interactions energy: -168.334 where: short stacking energy: -70.767 Base-Backbone interact. energy: -0.223 local terms energy: -82.933625 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -19.782 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -205.900099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.900099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.900099 (E_RNA) where: Base-Base interactions energy: -121.872 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.007 local terms energy: -84.021589 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -213.877888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.877888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.877888 (E_RNA) where: Base-Base interactions energy: -135.293 where: short stacking energy: -59.914 Base-Backbone interact. energy: -0.308 local terms energy: -78.277546 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -189.853223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.853223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.853223 (E_RNA) where: Base-Base interactions energy: -109.571 where: short stacking energy: -54.655 Base-Backbone interact. energy: -0.306 local terms energy: -79.976331 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -13.580 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: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -164.165163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.165163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.165163 (E_RNA) where: Base-Base interactions energy: -91.576 where: short stacking energy: -45.650 Base-Backbone interact. energy: -0.145 local terms energy: -72.444514 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -12.090 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -121.524350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.524350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.524350 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.270 local terms energy: -67.284379 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -183.457495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.457495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.457495 (E_RNA) where: Base-Base interactions energy: -116.864 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.173 local terms energy: -66.420142 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -98.776361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.776361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.776361 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.425 local terms energy: -51.845789 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -12.739 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -98.254276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.254276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.254276 (E_RNA) where: Base-Base interactions energy: -40.235 where: short stacking energy: -29.927 Base-Backbone interact. energy: -0.288 local terms energy: -57.731120 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -268.729592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.729592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.729592 (E_RNA) where: Base-Base interactions energy: -187.903 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.513 local terms energy: -80.313791 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -20.753 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -215.623179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.623179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.623179 (E_RNA) where: Base-Base interactions energy: -127.142 where: short stacking energy: -60.235 Base-Backbone interact. energy: 0.143 local terms energy: -88.623857 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -256.521427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.521427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.521427 (E_RNA) where: Base-Base interactions energy: -172.139 where: short stacking energy: -75.621 Base-Backbone interact. energy: -0.206 local terms energy: -84.177264 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -16.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -212.313551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.313551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.313551 (E_RNA) where: Base-Base interactions energy: -129.656 where: short stacking energy: -68.726 Base-Backbone interact. energy: -1.299 local terms energy: -81.358502 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -199.733456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.733456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.733456 (E_RNA) where: Base-Base interactions energy: -119.236 where: short stacking energy: -61.144 Base-Backbone interact. energy: -0.180 local terms energy: -80.317969 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -14.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -187.619543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.619543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.619543 (E_RNA) where: Base-Base interactions energy: -117.783 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.861 local terms energy: -68.975939 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -154.549459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.549459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.549459 (E_RNA) where: Base-Base interactions energy: -85.640 where: short stacking energy: -35.149 Base-Backbone interact. energy: -0.602 local terms energy: -68.306820 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -10.030 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: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -176.949423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.949423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.949423 (E_RNA) where: Base-Base interactions energy: -106.352 where: short stacking energy: -47.115 Base-Backbone interact. energy: -0.500 local terms energy: -70.098039 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -93.278357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.278357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.278357 (E_RNA) where: Base-Base interactions energy: -33.542 where: short stacking energy: -27.792 Base-Backbone interact. energy: -0.725 local terms energy: -59.011600 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -87.385589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.385589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.385589 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -31.610 Base-Backbone interact. energy: 1.266 local terms energy: -54.587338 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -3.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -260.712594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.712594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.712594 (E_RNA) where: Base-Base interactions energy: -171.056 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.584 local terms energy: -89.072748 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -227.657516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.657516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.657516 (E_RNA) where: Base-Base interactions energy: -152.339 where: short stacking energy: -52.136 Base-Backbone interact. energy: -0.216 local terms energy: -75.102455 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -267.564874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.564874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.564874 (E_RNA) where: Base-Base interactions energy: -183.795 where: short stacking energy: -78.751 Base-Backbone interact. energy: -0.429 local terms energy: -83.340744 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -11.721 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -209.010818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.010818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.010818 (E_RNA) where: Base-Base interactions energy: -132.118 where: short stacking energy: -70.921 Base-Backbone interact. energy: -0.137 local terms energy: -76.756096 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -201.683964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.683964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.683964 (E_RNA) where: Base-Base interactions energy: -133.061 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.198 local terms energy: -68.425133 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -10.490 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: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -190.591219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.591219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.591219 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -57.456 Base-Backbone interact. energy: -0.223 local terms energy: -71.814583 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -12.844 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: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -189.088597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.088597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.088597 (E_RNA) where: Base-Base interactions energy: -116.420 where: short stacking energy: -51.174 Base-Backbone interact. energy: -1.070 local terms energy: -71.598731 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -12.766 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -168.614524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.614524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.614524 (E_RNA) where: Base-Base interactions energy: -106.534 where: short stacking energy: -49.869 Base-Backbone interact. energy: -0.708 local terms energy: -61.373172 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -12.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -99.915692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915692 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -33.857 Base-Backbone interact. energy: 0.120 local terms energy: -62.619619 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -3.940 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -101.900094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.900094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.900094 (E_RNA) where: Base-Base interactions energy: -50.324 where: short stacking energy: -23.002 Base-Backbone interact. energy: -0.084 local terms energy: -51.492392 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -1.638 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -269.383985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.383985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.383985 (E_RNA) where: Base-Base interactions energy: -185.120 where: short stacking energy: -72.345 Base-Backbone interact. energy: -0.668 local terms energy: -83.595804 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -17.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -261.618275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.618275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.618275 (E_RNA) where: Base-Base interactions energy: -180.196 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.437 local terms energy: -80.985835 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -20.589 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -212.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.882097 (E_RNA) where: Base-Base interactions energy: -134.320 where: short stacking energy: -59.215 Base-Backbone interact. energy: -0.217 local terms energy: -78.345444 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -203.843166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.843166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.843166 (E_RNA) where: Base-Base interactions energy: -125.137 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.709 local terms energy: -77.997048 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -197.665360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.665360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.665360 (E_RNA) where: Base-Base interactions energy: -120.614 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.806 local terms energy: -76.245220 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -15.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -197.028830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.028830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.028830 (E_RNA) where: Base-Base interactions energy: -123.334 where: short stacking energy: -62.722 Base-Backbone interact. energy: -0.021 local terms energy: -73.673815 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -176.014988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.014988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.014988 (E_RNA) where: Base-Base interactions energy: -106.817 where: short stacking energy: -45.458 Base-Backbone interact. energy: -0.691 local terms energy: -68.507197 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -10.077 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -182.918478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.918478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.918478 (E_RNA) where: Base-Base interactions energy: -118.342 where: short stacking energy: -53.735 Base-Backbone interact. energy: -0.405 local terms energy: -64.171432 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -14.149 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -103.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.342517 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -43.689 Base-Backbone interact. energy: -0.015 local terms energy: -59.638109 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -10.391 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -83.323754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.323754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.323754 (E_RNA) where: Base-Base interactions energy: -36.442 where: short stacking energy: -27.506 Base-Backbone interact. energy: 0.157 local terms energy: -47.038802 where: bonds (distance) C4'-P energy: -4.377 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -265.307933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.307933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.307933 (E_RNA) where: Base-Base interactions energy: -183.992 where: short stacking energy: -70.892 Base-Backbone interact. energy: 0.747 local terms energy: -82.063173 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -261.895590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.895590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.895590 (E_RNA) where: Base-Base interactions energy: -172.786 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.952 local terms energy: -88.157088 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -20.058 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -232.880594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.880594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.880594 (E_RNA) where: Base-Base interactions energy: -152.994 where: short stacking energy: -60.922 Base-Backbone interact. energy: -0.320 local terms energy: -79.565944 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -202.193096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.193096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.193096 (E_RNA) where: Base-Base interactions energy: -120.391 where: short stacking energy: -51.575 Base-Backbone interact. energy: -0.316 local terms energy: -81.486239 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -200.919113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.919113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.919113 (E_RNA) where: Base-Base interactions energy: -134.543 where: short stacking energy: -72.050 Base-Backbone interact. energy: -0.004 local terms energy: -66.371923 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -4.302 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -200.737266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.737266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.737266 (E_RNA) where: Base-Base interactions energy: -136.119 where: short stacking energy: -61.465 Base-Backbone interact. energy: -0.013 local terms energy: -64.605182 where: bonds (distance) C4'-P energy: -6.960 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -6.697 tors. eta vs tors. theta energy: -13.422 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: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -184.633421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.633421 (E_RNA) where: Base-Base interactions energy: -123.357 where: short stacking energy: -54.647 Base-Backbone interact. energy: -1.158 local terms energy: -60.118379 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -157.548434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.548434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.548434 (E_RNA) where: Base-Base interactions energy: -94.673 where: short stacking energy: -37.356 Base-Backbone interact. energy: -0.933 local terms energy: -61.942446 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -102.813944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.813944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.813944 (E_RNA) where: Base-Base interactions energy: -49.091 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.275 local terms energy: -53.447439 where: bonds (distance) C4'-P energy: -10.922 bonds (distance) P-C4' energy: -8.006 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -10.811 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -83.800620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.800620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.800620 (E_RNA) where: Base-Base interactions energy: -33.893 where: short stacking energy: -24.682 Base-Backbone interact. energy: -0.155 local terms energy: -49.752525 where: bonds (distance) C4'-P energy: -9.625 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -272.397623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.397623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.397623 (E_RNA) where: Base-Base interactions energy: -183.109 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.641 local terms energy: -88.647379 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -22.011 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: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -268.874941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.874941 (E_RNA) where: Base-Base interactions energy: -180.591 where: short stacking energy: -82.558 Base-Backbone interact. energy: -0.612 local terms energy: -87.671342 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -220.709818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.709818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.709818 (E_RNA) where: Base-Base interactions energy: -145.182 where: short stacking energy: -56.005 Base-Backbone interact. energy: -1.232 local terms energy: -74.295404 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -3.354 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -206.411054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.411054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.411054 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -58.772 Base-Backbone interact. energy: 3.102 local terms energy: -79.104335 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -11.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -190.473415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.473415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.473415 (E_RNA) where: Base-Base interactions energy: -116.994 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.247 local terms energy: -73.231838 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -6.666 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -194.174730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.174730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.174730 (E_RNA) where: Base-Base interactions energy: -115.953 where: short stacking energy: -51.045 Base-Backbone interact. energy: -0.369 local terms energy: -77.852645 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -16.910 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: 483 Temperature: 1.200000 Total energy: -183.888384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.888384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.888384 (E_RNA) where: Base-Base interactions energy: -112.854 where: short stacking energy: -53.394 Base-Backbone interact. energy: -0.159 local terms energy: -70.874448 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -170.617436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.617436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.617436 (E_RNA) where: Base-Base interactions energy: -110.195 where: short stacking energy: -50.015 Base-Backbone interact. energy: -0.595 local terms energy: -59.827344 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -85.885443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.885443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.885443 (E_RNA) where: Base-Base interactions energy: -32.199 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.137 local terms energy: -53.548914 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -2.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -86.335359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.335359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.335359 (E_RNA) where: Base-Base interactions energy: -26.890 where: short stacking energy: -24.299 Base-Backbone interact. energy: -0.098 local terms energy: -59.347613 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: 3.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -275.507296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.507296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.507296 (E_RNA) where: Base-Base interactions energy: -188.036 where: short stacking energy: -72.325 Base-Backbone interact. energy: 1.131 local terms energy: -88.601617 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -258.093585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093585 (E_RNA) where: Base-Base interactions energy: -171.634 where: short stacking energy: -71.674 Base-Backbone interact. energy: -0.319 local terms energy: -86.140133 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -209.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.914019 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -62.012 Base-Backbone interact. energy: -0.821 local terms energy: -80.488798 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -208.497826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.497826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.497826 (E_RNA) where: Base-Base interactions energy: -141.212 where: short stacking energy: -61.961 Base-Backbone interact. energy: -0.048 local terms energy: -67.238663 where: bonds (distance) C4'-P energy: -9.169 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -12.007 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -201.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.849248 (E_RNA) where: Base-Base interactions energy: -121.469 where: short stacking energy: -63.133 Base-Backbone interact. energy: 0.202 local terms energy: -80.581854 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -195.792916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.792916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.792916 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -59.869 Base-Backbone interact. energy: -0.890 local terms energy: -67.315902 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -14.638 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: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -178.502596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.502596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.502596 (E_RNA) where: Base-Base interactions energy: -100.340 where: short stacking energy: -56.328 Base-Backbone interact. energy: -0.690 local terms energy: -77.473479 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -177.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518546 (E_RNA) where: Base-Base interactions energy: -109.134 where: short stacking energy: -50.854 Base-Backbone interact. energy: -0.745 local terms energy: -67.639692 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -11.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -99.900963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.900963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900963 (E_RNA) where: Base-Base interactions energy: -33.446 where: short stacking energy: -24.729 Base-Backbone interact. energy: -0.152 local terms energy: -66.302555 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -93.468511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.468511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.468511 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.078 local terms energy: -54.745881 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -274.150948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.150948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.150948 (E_RNA) where: Base-Base interactions energy: -175.132 where: short stacking energy: -77.394 Base-Backbone interact. energy: 0.425 local terms energy: -99.443377 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -261.523507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.523507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.523507 (E_RNA) where: Base-Base interactions energy: -177.844 where: short stacking energy: -72.424 Base-Backbone interact. energy: -0.465 local terms energy: -83.214937 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -210.577961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.577961 (E_RNA) where: Base-Base interactions energy: -125.512 where: short stacking energy: -63.930 Base-Backbone interact. energy: -0.010 local terms energy: -85.056253 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -16.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -208.284292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.284292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.284292 (E_RNA) where: Base-Base interactions energy: -134.231 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.427 local terms energy: -73.626826 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -14.733 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: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -197.692910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.692910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.692910 (E_RNA) where: Base-Base interactions energy: -116.893 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.011 local terms energy: -80.789195 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -180.346253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.346253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.346253 (E_RNA) where: Base-Base interactions energy: -111.740 where: short stacking energy: -43.812 Base-Backbone interact. energy: 0.157 local terms energy: -68.763405 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -10.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -188.784307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.784307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.784307 (E_RNA) where: Base-Base interactions energy: -119.307 where: short stacking energy: -54.355 Base-Backbone interact. energy: -0.800 local terms energy: -68.677702 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -11.500 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -14.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -111.112449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.112449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.112449 (E_RNA) where: Base-Base interactions energy: -40.457 where: short stacking energy: -32.730 Base-Backbone interact. energy: -0.098 local terms energy: -70.558320 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -123.982824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.982824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.982824 (E_RNA) where: Base-Base interactions energy: -75.662 where: short stacking energy: -37.115 Base-Backbone interact. energy: -0.564 local terms energy: -47.757623 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -93.695401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.695401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.695401 (E_RNA) where: Base-Base interactions energy: -44.136 where: short stacking energy: -34.167 Base-Backbone interact. energy: -0.110 local terms energy: -49.449248 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -11.036 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -8.262 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -267.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.244841 (E_RNA) where: Base-Base interactions energy: -175.055 where: short stacking energy: -78.991 Base-Backbone interact. energy: -1.208 local terms energy: -90.981999 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -250.147773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.147773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.147773 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -72.212 Base-Backbone interact. energy: -1.189 local terms energy: -76.585949 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -18.472 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: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -208.508830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.508830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.508830 (E_RNA) where: Base-Base interactions energy: -128.986 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.510 local terms energy: -79.012878 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -15.928 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -15.022 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: 8 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -206.426287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.426287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.426287 (E_RNA) where: Base-Base interactions energy: -127.788 where: short stacking energy: -66.887 Base-Backbone interact. energy: 1.297 local terms energy: -79.935789 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -7.252 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -203.014222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.014222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.014222 (E_RNA) where: Base-Base interactions energy: -123.923 where: short stacking energy: -55.182 Base-Backbone interact. energy: 1.613 local terms energy: -80.704234 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -15.219 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: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -187.329356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.329356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.329356 (E_RNA) where: Base-Base interactions energy: -108.077 where: short stacking energy: -48.357 Base-Backbone interact. energy: -0.203 local terms energy: -79.048991 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -11.927 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: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -199.083910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.083910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.083910 (E_RNA) where: Base-Base interactions energy: -123.723 where: short stacking energy: -57.020 Base-Backbone interact. energy: -0.318 local terms energy: -75.042699 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -113.838648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.838648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.838648 (E_RNA) where: Base-Base interactions energy: -57.881 where: short stacking energy: -39.353 Base-Backbone interact. energy: -0.752 local terms energy: -55.205614 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -88.200575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.200575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.200575 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -34.502 Base-Backbone interact. energy: -0.085 local terms energy: -52.949091 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -132.727723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.727723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.727723 (E_RNA) where: Base-Base interactions energy: -92.919 where: short stacking energy: -45.055 Base-Backbone interact. energy: -0.170 local terms energy: -39.639361 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -2.357 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -281.585989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.585989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.585989 (E_RNA) where: Base-Base interactions energy: -186.831 where: short stacking energy: -77.593 Base-Backbone interact. energy: -0.925 local terms energy: -93.829320 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -258.414398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.414398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.414398 (E_RNA) where: Base-Base interactions energy: -179.990 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.205 local terms energy: -78.219130 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -21.433 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -211.446186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.446186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.446186 (E_RNA) where: Base-Base interactions energy: -134.055 where: short stacking energy: -60.937 Base-Backbone interact. energy: 0.265 local terms energy: -77.656262 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -12.190 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: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -207.464463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.464463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.464463 (E_RNA) where: Base-Base interactions energy: -123.269 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.012 local terms energy: -84.183653 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -195.517266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.517266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.517266 (E_RNA) where: Base-Base interactions energy: -114.839 where: short stacking energy: -58.883 Base-Backbone interact. energy: -0.025 local terms energy: -80.652659 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -190.263189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.263189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.263189 (E_RNA) where: Base-Base interactions energy: -116.024 where: short stacking energy: -46.986 Base-Backbone interact. energy: -0.242 local terms energy: -73.996392 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -10.403 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -194.631952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.631952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.631952 (E_RNA) where: Base-Base interactions energy: -118.030 where: short stacking energy: -54.650 Base-Backbone interact. energy: -0.235 local terms energy: -76.366539 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.253 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: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -102.635565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.635565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.635565 (E_RNA) where: Base-Base interactions energy: -44.882 where: short stacking energy: -15.209 Base-Backbone interact. energy: -0.168 local terms energy: -57.585845 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -99.745245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.745245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.745245 (E_RNA) where: Base-Base interactions energy: -45.992 where: short stacking energy: -43.073 Base-Backbone interact. energy: -0.242 local terms energy: -53.510794 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -135.050567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.050567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.050567 (E_RNA) where: Base-Base interactions energy: -77.041 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.621 local terms energy: -57.388267 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -271.431262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.431262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.431262 (E_RNA) where: Base-Base interactions energy: -185.108 where: short stacking energy: -77.400 Base-Backbone interact. energy: -0.548 local terms energy: -85.775439 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -257.146119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.146119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.146119 (E_RNA) where: Base-Base interactions energy: -164.670 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.486 local terms energy: -91.989509 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -218.143034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.143034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.143034 (E_RNA) where: Base-Base interactions energy: -134.424 where: short stacking energy: -65.523 Base-Backbone interact. energy: -1.300 local terms energy: -82.419131 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -211.151438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.151438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.151438 (E_RNA) where: Base-Base interactions energy: -136.188 where: short stacking energy: -67.430 Base-Backbone interact. energy: 0.087 local terms energy: -75.050261 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -201.137869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.137869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.137869 (E_RNA) where: Base-Base interactions energy: -129.041 where: short stacking energy: -62.706 Base-Backbone interact. energy: 0.713 local terms energy: -72.810664 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -11.453 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: 488 Temperature: 1.150000 Total energy: -190.643421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.643421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.643421 (E_RNA) where: Base-Base interactions energy: -112.103 where: short stacking energy: -59.259 Base-Backbone interact. energy: -0.456 local terms energy: -78.084075 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -13.594 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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -185.860254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.860254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.860254 (E_RNA) where: Base-Base interactions energy: -113.751 where: short stacking energy: -56.974 Base-Backbone interact. energy: 1.891 local terms energy: -73.999968 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -13.144 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -107.562275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.562275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.562275 (E_RNA) where: Base-Base interactions energy: -46.232 where: short stacking energy: -35.374 Base-Backbone interact. energy: -0.201 local terms energy: -61.129201 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -147.449860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.449860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.449860 (E_RNA) where: Base-Base interactions energy: -93.608 where: short stacking energy: -40.959 Base-Backbone interact. energy: -0.230 local terms energy: -53.611814 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -0.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -85.171203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.171203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.171203 (E_RNA) where: Base-Base interactions energy: -34.922 where: short stacking energy: -15.441 Base-Backbone interact. energy: 0.748 local terms energy: -50.996563 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -272.655264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.655264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.655264 (E_RNA) where: Base-Base interactions energy: -184.953 where: short stacking energy: -73.399 Base-Backbone interact. energy: -0.129 local terms energy: -87.573098 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -241.674967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.674967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.674967 (E_RNA) where: Base-Base interactions energy: -159.718 where: short stacking energy: -70.252 Base-Backbone interact. energy: 0.242 local terms energy: -82.199354 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -223.914978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.914978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.914978 (E_RNA) where: Base-Base interactions energy: -137.143 where: short stacking energy: -72.799 Base-Backbone interact. energy: -0.048 local terms energy: -86.723993 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -20.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -226.491602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.491602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.491602 (E_RNA) where: Base-Base interactions energy: -147.727 where: short stacking energy: -72.653 Base-Backbone interact. energy: -0.426 local terms energy: -78.338085 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -16.193 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: 489 Temperature: 1.100000 Total energy: -202.666865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.666865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.666865 (E_RNA) where: Base-Base interactions energy: -122.674 where: short stacking energy: -66.356 Base-Backbone interact. energy: -0.097 local terms energy: -79.896388 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -200.673562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.673562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.673562 (E_RNA) where: Base-Base interactions energy: -125.843 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.525 local terms energy: -74.305938 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -13.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -163.859072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.859072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.859072 (E_RNA) where: Base-Base interactions energy: -99.896 where: short stacking energy: -46.566 Base-Backbone interact. energy: 1.749 local terms energy: -65.712282 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -149.541740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.541740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.541740 (E_RNA) where: Base-Base interactions energy: -87.475 where: short stacking energy: -40.241 Base-Backbone interact. energy: -0.282 local terms energy: -61.784386 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -92.358655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.358655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.358655 (E_RNA) where: Base-Base interactions energy: -43.766 where: short stacking energy: -29.471 Base-Backbone interact. energy: -0.171 local terms energy: -48.420930 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -11.736 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -88.353256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.353256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.353256 (E_RNA) where: Base-Base interactions energy: -34.122 where: short stacking energy: -30.387 Base-Backbone interact. energy: 0.064 local terms energy: -54.295229 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -5.610 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) out arg RESULTS//1/8-VP3-O-d3c0fc99_01 DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -272.989807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.989807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.989807 (E_RNA) where: Base-Base interactions energy: -184.586 where: short stacking energy: -75.263 Base-Backbone interact. energy: 0.902 local terms energy: -89.306454 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -254.794716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.794716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.794716 (E_RNA) where: Base-Base interactions energy: -178.338 where: short stacking energy: -75.530 Base-Backbone interact. energy: -0.987 local terms energy: -75.469318 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -21.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -223.476608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.476608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.476608 (E_RNA) where: Base-Base interactions energy: -148.831 where: short stacking energy: -67.951 Base-Backbone interact. energy: -0.971 local terms energy: -73.675278 where: bonds (distance) C4'-P energy: -12.681 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -200.920049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.920049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.920049 (E_RNA) where: Base-Base interactions energy: -129.407 where: short stacking energy: -55.863 Base-Backbone interact. energy: 0.369 local terms energy: -71.881933 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -196.653089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.653089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.653089 (E_RNA) where: Base-Base interactions energy: -119.581 where: short stacking energy: -62.169 Base-Backbone interact. energy: -0.183 local terms energy: -76.889204 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -200.569913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.569913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.569913 (E_RNA) where: Base-Base interactions energy: -115.291 where: short stacking energy: -55.351 Base-Backbone interact. energy: -0.054 local terms energy: -85.225251 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -18.299 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: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -173.127280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.127280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.127280 (E_RNA) where: Base-Base interactions energy: -112.571 where: short stacking energy: -53.083 Base-Backbone interact. energy: -0.140 local terms energy: -60.416099 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -184.814258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.814258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.814258 (E_RNA) where: Base-Base interactions energy: -118.678 where: short stacking energy: -48.823 Base-Backbone interact. energy: -0.119 local terms energy: -66.017286 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -9.825 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -16.480 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -86.731101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.731101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.731101 (E_RNA) where: Base-Base interactions energy: -34.195 where: short stacking energy: -32.185 Base-Backbone interact. energy: 0.454 local terms energy: -52.990148 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -83.698503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.698503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.698503 (E_RNA) where: Base-Base interactions energy: -31.402 where: short stacking energy: -17.625 Base-Backbone interact. energy: -0.751 local terms energy: -51.545739 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -13.826 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -270.983495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.983495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.983495 (E_RNA) where: Base-Base interactions energy: -179.271 where: short stacking energy: -71.262 Base-Backbone interact. energy: -0.637 local terms energy: -91.075369 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -254.437953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.437953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.437953 (E_RNA) where: Base-Base interactions energy: -171.706 where: short stacking energy: -78.971 Base-Backbone interact. energy: -0.651 local terms energy: -82.081853 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -20.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -210.401891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.401891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.401891 (E_RNA) where: Base-Base interactions energy: -136.500 where: short stacking energy: -63.851 Base-Backbone interact. energy: -0.098 local terms energy: -73.803763 where: bonds (distance) C4'-P energy: -10.963 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -17.223 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: 491 Temperature: 1.050000 Total energy: -209.572825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.572825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.572825 (E_RNA) where: Base-Base interactions energy: -130.867 where: short stacking energy: -63.646 Base-Backbone interact. energy: -0.157 local terms energy: -78.548962 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -14.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -211.928466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.928466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.928466 (E_RNA) where: Base-Base interactions energy: -130.749 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.009 local terms energy: -81.170359 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -18.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -190.929514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.929514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.929514 (E_RNA) where: Base-Base interactions energy: -115.189 where: short stacking energy: -55.254 Base-Backbone interact. energy: -0.163 local terms energy: -75.577502 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -14.268 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: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -182.376647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.376647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.376647 (E_RNA) where: Base-Base interactions energy: -117.105 where: short stacking energy: -56.005 Base-Backbone interact. energy: -0.256 local terms energy: -65.015046 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -12.529 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: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -93.933239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.933239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.933239 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -33.843 Base-Backbone interact. energy: 3.571 local terms energy: -57.491474 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -12.040 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -1.493 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: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -180.369368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.369368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.369368 (E_RNA) where: Base-Base interactions energy: -120.864 where: short stacking energy: -54.758 Base-Backbone interact. energy: -0.567 local terms energy: -58.937941 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -10.747 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: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -82.585804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.585804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.585804 (E_RNA) where: Base-Base interactions energy: -35.933 where: short stacking energy: -36.015 Base-Backbone interact. energy: -0.146 local terms energy: -46.507225 where: bonds (distance) C4'-P energy: -8.089 bonds (distance) P-C4' energy: -10.025 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -2.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -265.645523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.645523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.645523 (E_RNA) where: Base-Base interactions energy: -173.718 where: short stacking energy: -77.583 Base-Backbone interact. energy: -1.228 local terms energy: -90.699030 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.599 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -264.585382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.585382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.585382 (E_RNA) where: Base-Base interactions energy: -174.333 where: short stacking energy: -75.538 Base-Backbone interact. energy: 0.404 local terms energy: -90.656397 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -217.772272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.772272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.772272 (E_RNA) where: Base-Base interactions energy: -141.378 where: short stacking energy: -61.821 Base-Backbone interact. energy: -0.526 local terms energy: -75.867771 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.172 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -19.271 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: 4, replica: 9 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -202.782691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.782691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.782691 (E_RNA) where: Base-Base interactions energy: -126.927 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.094 local terms energy: -75.761052 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -205.308855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.308855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.308855 (E_RNA) where: Base-Base interactions energy: -130.762 where: short stacking energy: -58.616 Base-Backbone interact. energy: -0.087 local terms energy: -74.459617 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -12.196 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -193.929061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.929061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929061 (E_RNA) where: Base-Base interactions energy: -122.333 where: short stacking energy: -58.013 Base-Backbone interact. energy: -0.571 local terms energy: -71.025935 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -183.036083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.036083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.036083 (E_RNA) where: Base-Base interactions energy: -110.954 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.079 local terms energy: -72.002685 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -8.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -90.437766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.437766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.437766 (E_RNA) where: Base-Base interactions energy: -36.917 where: short stacking energy: -28.709 Base-Backbone interact. energy: -0.857 local terms energy: -52.663281 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -11.289 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -3.821 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: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -105.859918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.859918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.859918 (E_RNA) where: Base-Base interactions energy: -46.519 where: short stacking energy: -29.147 Base-Backbone interact. energy: -0.243 local terms energy: -59.097785 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -4.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -138.695826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.695826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.695826 (E_RNA) where: Base-Base interactions energy: -80.395 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.043 local terms energy: -58.257358 where: bonds (distance) C4'-P energy: -11.178 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -6.835 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -266.589985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.589985 (E_RNA) where: Base-Base interactions energy: -185.330 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.473 local terms energy: -80.787402 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -263.936062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.936062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.936062 (E_RNA) where: Base-Base interactions energy: -182.770 where: short stacking energy: -81.588 Base-Backbone interact. energy: -0.194 local terms energy: -80.972332 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -20.569 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: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -216.888186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.888186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.888186 (E_RNA) where: Base-Base interactions energy: -135.147 where: short stacking energy: -68.514 Base-Backbone interact. energy: -0.709 local terms energy: -81.032182 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -212.484050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.484050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.484050 (E_RNA) where: Base-Base interactions energy: -142.669 where: short stacking energy: -59.023 Base-Backbone interact. energy: -1.232 local terms energy: -68.583152 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -12.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -200.676749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.676749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.676749 (E_RNA) where: Base-Base interactions energy: -116.122 where: short stacking energy: -60.180 Base-Backbone interact. energy: -0.053 local terms energy: -84.501769 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -18.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -188.425628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.425628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.425628 (E_RNA) where: Base-Base interactions energy: -116.237 where: short stacking energy: -52.586 Base-Backbone interact. energy: -0.181 local terms energy: -72.007291 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -190.855506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.855506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.855506 (E_RNA) where: Base-Base interactions energy: -119.085 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.682 local terms energy: -71.088205 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -11.701 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.544 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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -92.763145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.763145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.763145 (E_RNA) where: Base-Base interactions energy: -32.476 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.124 local terms energy: -60.164096 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -95.051174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.051174 (E_RNA) where: Base-Base interactions energy: -44.726 where: short stacking energy: -26.187 Base-Backbone interact. energy: 0.188 local terms energy: -50.513635 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: 1.113 tors. eta vs tors. theta energy: -3.614 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: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -96.398652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.398652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.398652 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -24.990 Base-Backbone interact. energy: -0.749 local terms energy: -46.192035 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -4.654 tors. eta vs tors. theta energy: 2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -271.918588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.918588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.918588 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -75.468 Base-Backbone interact. energy: 0.781 local terms energy: -85.007000 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -23.663 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -259.488301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.488301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.488301 (E_RNA) where: Base-Base interactions energy: -167.453 where: short stacking energy: -68.916 Base-Backbone interact. energy: -0.227 local terms energy: -91.808311 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -22.993 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: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -224.230485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.230485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.230485 (E_RNA) where: Base-Base interactions energy: -136.102 where: short stacking energy: -61.232 Base-Backbone interact. energy: -0.024 local terms energy: -88.104288 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -18.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -217.545530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.545530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.545530 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -58.362 Base-Backbone interact. energy: -0.409 local terms energy: -85.213318 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -14.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -209.088420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.088420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.088420 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -60.556 Base-Backbone interact. energy: 0.089 local terms energy: -79.508618 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -192.329475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.329475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.329475 (E_RNA) where: Base-Base interactions energy: -116.420 where: short stacking energy: -60.177 Base-Backbone interact. energy: -0.590 local terms energy: -75.319540 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -189.071186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.071186 (E_RNA) where: Base-Base interactions energy: -115.953 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.085 local terms energy: -73.033029 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -109.520513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.520513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.520513 (E_RNA) where: Base-Base interactions energy: -46.611 where: short stacking energy: -31.396 Base-Backbone interact. energy: 0.817 local terms energy: -63.726160 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -122.557045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.557045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.557045 (E_RNA) where: Base-Base interactions energy: -68.437 where: short stacking energy: -33.541 Base-Backbone interact. energy: -0.159 local terms energy: -53.961368 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -96.208335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.208335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.208335 (E_RNA) where: Base-Base interactions energy: -35.120 where: short stacking energy: -33.844 Base-Backbone interact. energy: -0.251 local terms energy: -60.837308 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -13.308 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE